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mass-fragmentation

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mass-fragmentation - npm Package Compare versions

Comparing version 1.3.0 to 1.4.0

8

package.json
{
"name": "mass-fragmentation",
"version": "1.3.0",
"version": "1.4.0",
"description": "Code to fragment molecules",

@@ -23,3 +23,3 @@ "main": "lib/index.js",

"dependencies": {
"mf-parser": "^3.0.1",
"mf-parser": "^3.1.0",
"openchemlib-utils": "^5.4.0",

@@ -29,5 +29,5 @@ "react-tree-svg": "^0.6.1"

"devDependencies": {
"openchemlib": "^8.5.0"
"openchemlib": "^8.7.1"
},
"gitHead": "bc9fa3a6caf3140511d1e108cac37c82ccf90c96"
"gitHead": "deb282f3f2d6ae966112bc520b28fb75af3c327b"
}

12

src/__tests__/reactionFragmentation.test.js

@@ -11,4 +11,4 @@ import OCL from 'openchemlib';

const { trees, validNodes, masses } = reactionFragmentation(molecule);
expect(validNodes).toHaveLength(11);
expect(masses).toHaveLength(4);
expect(validNodes).toHaveLength(34);
expect(masses).toHaveLength(11);
removeCoordinates(trees);

@@ -22,4 +22,4 @@ expect(trees).toMatchSnapshot();

const { trees, validNodes, masses } = reactionFragmentation(molecule);
expect(validNodes).toHaveLength(192);
expect(masses).toHaveLength(12);
expect(validNodes).toHaveLength(999);
expect(masses).toHaveLength(73);

@@ -34,4 +34,4 @@ removeCoordinates(trees);

const { trees, validNodes, masses } = reactionFragmentation(molecule);
expect(validNodes).toHaveLength(127);
expect(masses).toHaveLength(10);
expect(validNodes).toHaveLength(172);
expect(masses).toHaveLength(22);
removeCoordinates(trees);

@@ -38,0 +38,0 @@ expect(trees).toMatchSnapshot();

30

src/database/__tests__/getDatabase.test.js

@@ -6,3 +6,3 @@ import { getDatabase } from '../getDatabase.js';

const db = getDatabase();
expect(db).toHaveLength(159);
expect(db).toHaveLength(146);
});

@@ -14,3 +14,3 @@ it('kind:all and ionizationKind:esiPositive', () => {

});
expect(db).toHaveLength(92);
expect(db).toHaveLength(146);
});

@@ -22,3 +22,3 @@ it('kind:all and ionizationKind:esiNegative', () => {

});
expect(db).toHaveLength(30);
expect(db).toHaveLength(0);
});

@@ -30,3 +30,3 @@ it('kind:all and ionizationKind:ei', () => {

});
expect(db).toHaveLength(37);
expect(db).toHaveLength(0);
});

@@ -38,3 +38,3 @@ it('kind:ionization and ionizationKind:all', () => {

});
expect(db).toHaveLength(24);
expect(db).toHaveLength(7);
});

@@ -46,3 +46,3 @@ it('kind:ionization and ionizationKind:esiPositive', () => {

});
expect(db).toHaveLength(11);
expect(db).toHaveLength(7);
});

@@ -54,3 +54,3 @@ it('kind:ionization and ionizationKind:esiNegative', () => {

});
expect(db).toHaveLength(6);
expect(db).toHaveLength(0);
});

@@ -62,3 +62,3 @@ it('kind:ionization and ionizationKind:ei', () => {

});
expect(db).toHaveLength(7);
expect(db).toHaveLength(0);
});

@@ -70,3 +70,3 @@ it('kind:resonance and ionizationKind:all', () => {

});
expect(db).toHaveLength(14);
expect(db).toHaveLength(0);
});

@@ -78,3 +78,3 @@ it('kind:resonance and ionizationKind:esiPositive', () => {

});
expect(db).toHaveLength(13);
expect(db).toHaveLength(0);
});

@@ -86,3 +86,3 @@ it('kind:resonance and ionizationKind:esiNegative', () => {

});
expect(db).toHaveLength(1);
expect(db).toHaveLength(0);
});

@@ -101,3 +101,3 @@ it('kind:resonance and ionizationKind:ei', () => {

});
expect(db).toHaveLength(121);
expect(db).toHaveLength(139);
});

@@ -109,3 +109,3 @@ it('kind:reaction and ionizationKind:esiPositive', () => {

});
expect(db).toHaveLength(68);
expect(db).toHaveLength(139);
});

@@ -117,3 +117,3 @@ it('kind:reaction and ionizationKind:esiNegative', () => {

});
expect(db).toHaveLength(23);
expect(db).toHaveLength(0);
});

@@ -125,4 +125,4 @@ it('kind:reaction and ionizationKind:ei', () => {

});
expect(db).toHaveLength(30);
expect(db).toHaveLength(0);
});
});

2150

src/database/defaultDatabase.js
export const defaultDatabase = [
{
label: 'Halide elimination',
rxnCode: 'eFBcDIcA}D@!fHfHA}P fHT`P#QX QP a`#!R@AL]|gp !RGUi| !RG[i|',
label: 'Ionization',
rxnCode:
'gCh@IGZ@~d^Lf\\@`D_yIP!gChAIIcm@_RWFSN@PB@#qTq qTq#!Rm?w~@Hc}G_I| !Rm?w~@Hc}G]i|',
ionization: 'esiPositive',
reaction: 'CMF',
doi: '',
section: '5',
description: 'Fig. 10',
kind: 'reaction',
web: 'https://www.orgchemboulder.com/Spectroscopy/MS/fragmech.shtml',
reaction: 'Ionisation ',
doi: 'https://doi.org/10.1186/1477-5956-10-S1-S8',
section: '',
description: '',
kind: 'ionization',
web: '',
mode: 'positive',

@@ -16,11 +17,11 @@ isbn: '',

{
label: 'Halide elimination',
rxnCode: 'eFBbHIcA}D@!fHdPA}P fHT`P#Qd a` QP#!R@AL]|gp !RGUi| !RG[i|',
label: 'Ionization',
rxnCode: 'eM`BN`~b|b`!eM``fN`~cP#Qg Qg#!R_qL@DqvJ_@ !R_qL@DqwZ_@',
ionization: 'esiPositive',
reaction: 'CMF',
doi: '',
section: '5',
description: 'Fig. 10',
kind: 'reaction',
web: 'https://www.orgchemboulder.com/Spectroscopy/MS/fragmech.shtml',
reaction: 'ionization',
doi: 'https://doi.org/10.1186/1477-5956-10-S1-S8',
section: '',
description: '',
kind: 'ionization',
web: '',
mode: 'positive',

@@ -30,94 +31,90 @@ isbn: '',

{
label: 'Water elimination',
label: 'Ionization',
rxnCode:
'gNyAFAJRjuU@_HX|@!gFxA@IReSZj`OhL@ fI@Gu`#q}NTX q\\jN qx#!R@Fp@DpAl@AL@[@@SGTi| !R?g~w@k_}m?vw@atzO@ !RGXY|',
'eMHBN`~axp``D_yE@!eMH`fN`~bxp``D@#Qg Qg#!R_qL@DqvJ_@ !R_qL@Dqtz_@',
ionization: 'esiPositive',
reaction: 'CMF',
doi: '',
section: '7.4.3.',
reaction: 'ionization',
doi: 'https://doi.org/10.1186/1477-5956-10-S1-S8',
section: '',
description: '',
kind: 'reaction',
kind: 'ionization',
web: '',
mode: 'positive',
isbn: 'ISBN: 978-0-470-03310-4',
isbn: '',
},
{
label: 'Water elimination',
rxnCode:
'gJYABAJRmTA|aap!gBXA@IReZj@~`p fI@Gu`#qNTh qlr qH#!R@Fp@DpAl@AL]bgp !R?g}??g?~G]j| !RGPY|',
label: 'Ionization',
rxnCode: 'eF`BLGt[dT!eF``fLFD@#Qd Qd#!R@AL]Rgp !R@AL]vop',
ionization: 'esiPositive',
reaction: 'CMF',
doi: '',
section: '7.4.3.',
reaction: 'ionization',
doi: 'https://doi.org/10.1186/1477-5956-10-S1-S8',
section: '',
description: '',
kind: 'reaction',
kind: 'ionization',
web: '',
mode: 'positive',
isbn: 'ISBN: 978-0-470-03310-4',
isbn: '',
},
{
label: 'Water elimination',
rxnCode:
'gGYAJAJRkUPGrFW@!gKXA@IReqjhCzC@ fI@Gu`#qbqk q]Qp a`#!R@AL@[@@S@Fp@DquJo@ !R?g|_Fa}eTv\\]vcp !RGPY|',
label: 'Ionization',
rxnCode: 'eFHBLGtWFDD@cHh!eFH`fLGt[FDD@`#Qd Qd#!R@FL]Rgp !R@FL]vgp',
ionization: 'esiPositive',
reaction: 'CMF',
doi: '',
section: '7.4.3.',
reaction: 'ionization',
doi: 'https://doi.org/10.1186/1477-5956-10-S1-S8',
section: '',
description: '',
kind: 'reaction',
kind: 'ionization',
web: '',
mode: 'positive',
isbn: 'ISBN: 978-0-470-03310-4',
isbn: '',
},
{
label: 'Water elimination',
rxnCode:
'gCiALAJRu@_HYl@!fI@Gu` eO``fNZ`~c@#qNT qH Qg#!R@AL@[@@SGPj| !RG]i| !R?g~w?Quzo@',
label: 'Ionization',
rxnCode: 'eFBCDcAcBQFIdT!eFBcDIcA}EqaHcD@#QX QX#!R@FL]bgp !R@FL]vgp',
ionization: 'esiPositive',
reaction: 'CMF',
reaction: 'ionization',
doi: '',
section: '7.4.3.',
description: '',
kind: 'reaction',
web: '',
section: '5',
description: 'Fig. 10',
kind: 'ionization',
web: 'https://www.orgchemboulder.com/Spectroscopy/MS/fragmech.shtml',
mode: 'positive',
isbn: 'ISBN: 978-0-470-03310-4',
isbn: '',
},
{
label: 'Water elimination',
rxnCode:
'eMH`eIXOda`!fI@Gu` eF@bXhP#Qy Qp Qd#!R@Fp@DqtJ_@ !RG]i| !R@AL]^gp',
label: 'Elimination',
rxnCode: 'eMHAIhOdm`!fI@Guh eF@HhP#Qg a` Qt#!R@Fp@XqvJ_@ !RG]i| !R@FL]^kp',
ionization: 'esiPositive',
reaction: 'CMF',
doi: '',
section: '7.4.3.',
description: '',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 1',
kind: 'reaction',
web: '',
mode: 'positive',
isbn: 'ISBN: 978-0-470-03310-4',
isbn: '',
},
{
label: 'Water elimination',
label: 'Halide Elimination',
rxnCode:
'dazHBN@IRUUjj`Cy@sl@!gOxA@IReVnjj@~`p fI@Gu`#IEjKDc` q|ZnH ID#!R@AL@[@@S@Fp@DpAl@AL]rkp !R?g}GCD]sw}g_qfvOGSh| !RGXY|',
'eMBGDchOjbLiDX`!fHfHA}QFRHq@ eF@HhP#Q[ Qp Qd#!R_qL@TqurO@ !RGUi| !R@FL]^kp',
ionization: 'esiPositive',
reaction: 'CMF',
doi: '',
section: '7.4.3.',
description: '',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 1',
kind: 'reaction',
web: '',
mode: 'positive',
isbn: 'ISBN: 978-0-470-03310-4',
isbn: '',
},
{
label: 'Inductive cleavages assisted by β-hydrogen removal',
label: 'Formation of stabilized cations',
rxnCode:
'dayHBDxDeIYtjj@OdRJ`!gCi@DDeZ@~b` gChA@IRVdCzB@#IyjH\\R@ IyjD qbq#!R|Gsp?_A|_g?p?_A||Ot]|kp !R@FL@[@AcGSi| !R@FL@[@AcGXY|',
'deT@@DjUijP`j@@`!fH@O~U@ did@BLeJeYhP`h@B#IaLJfxYT qx IaLJfFU#!Rqyu^@La]q?sG?OsHg\\^HgUx@GSI| !RGYi| !RWb?G?Lc|quwGW\\a]W`CG?Auz?@',
ionization: 'esiPositive',
reaction: 'CMF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '6.1.4',
description: 'Fig 23 c.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 2',
kind: 'reaction',

@@ -129,9 +126,10 @@ web: '',

{
label: 'Inductive cleavagea',
rxnCode: 'eMhdYRRCz\\@!fJ@D eFH`fND#Qg Qp Qd#!R@Fp@XqvJ_@ !RGUi| !R@FL]ngp',
label: 'Formation of stabilized cations',
rxnCode:
'deT@@DjUijP`j@@vqnGH[@!fH@Mh fH@Mh daD@BLeJeVnBB@@va`#IaLJfxYT ID qx IaLJfeP#!R~qt^@H`]~?s{?Nw{bAw|bAx@G_I| !RGTXB !RGRZ| !R{g?W[LAlu?wW?\\C}uvp]nkp',
ionization: 'esiPositive',
reaction: 'CMF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '6.1.1',
description: 'Fig 22 b.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 2',
kind: 'reaction',

@@ -143,9 +141,10 @@ web: '',

{
label: 'Inductive cleavagea',
rxnCode: 'eM``fN`~c@!fHT`P eF`BLGtX#Qg QP Ql#!R_qL@Dqur_@ !RGYi| !R@AL]ngp',
label: 'Amines fragmentation',
rxnCode:
'gJXA@IRij`MUEIP!eM`BN`uQTh eF@bXpP#qLkP qMX Qd#!RdArwGMy?dCt]\\kp !R[pL@@quZo@ !R_wP]^op',
ionization: 'esiPositive',
reaction: 'CMF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '6.1.1',
description: 'Fig 22 a.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 3',
kind: 'reaction',

@@ -157,10 +156,10 @@ web: '',

{
label: 'Inductive cleavagea',
label: 'Amines fragmentation',
rxnCode:
'eMJdBBTf@~b@!fH`PA@ eFH`fND#Qg a` Qt#!R@Fp@XqtJ_@ !RGYi| !R@FL]ngp',
'gJXA@IRij`MUEIP!eM``fN`~bJhjT eF@HhP#qVah qQ` qu#!RtErwWCy?tKt]\\kp !RGtL@PquZo@ !R@DL]~kp',
ionization: 'esiPositive',
reaction: 'CMF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '6.1.1',
description: 'Fig 22 b.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 4 ',
kind: 'reaction',

@@ -172,9 +171,10 @@ web: '',

{
label: 'Inductive cleavagea',
rxnCode: 'eMDaYRRCzX@!fI@D eFH`fND#Qg Qp Qd#!R@Fp@XqvJ_@ !RGUi| !R@FL]ngp',
label: 'Amines fragmentation',
rxnCode:
'gGXA@IrRHuTAjhiJ@!gChA@Icm@ZjJR` eF@HpP#qQfk qQt q]#!RbCwgOSx@bOrHOQwr?@ !Ryst~@H`}G]k| !R@DL]~kp',
ionization: 'esiPositive',
reaction: 'CMF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '6.1.1',
description: 'Fig 22 b.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 5',
kind: 'reaction',

@@ -186,10 +186,10 @@ web: '',

{
label: 'Inductive cleavagea',
label: 'Amides fragmentation',
rxnCode:
'gJXA@IczhC[QZNdLBa`tLG~zK@!fJ@Gup fHT`P#Q`D a` QP#!R?`C~_xc}m?t]|gp !RGUi| !RG[i|',
'gGYADEJSLuPFjrbh!eM`BN`uQTh eMHbeIXH#qiSf Q[ qiX#!Rog~wo[B}msr~_qvrG@ !R[E}l@AuZ_@ !RSG|S_quzW@',
ionization: 'esiPositive',
reaction: 'CMF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '6.1.1',
description: 'Fig 22 a.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 6',
kind: 'reaction',

@@ -201,9 +201,10 @@ web: '',

{
label: 'Inductive cleavagea',
rxnCode: 'eFH`fLGtX!fI@Gu` fHT`P#Qd a` QP#!R@AL]|gp !RGUi| !RG[i|',
label: 'Amides fragmentation',
rxnCode:
'gGYADEJSLuPFjrbh!eM``fN`~bJhjT eMHAITH#qbqk quX qbH#!RbCvH@cx_O`BHOQuro@ !RGtL@PqvZo@ !R_sy?Oavz_@',
ionization: 'esiPositive',
reaction: 'CMF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '6.1.1',
description: 'Fig 22 a.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 7',
kind: 'reaction',

@@ -215,9 +216,10 @@ web: '',

{
label: 'Inductive cleavagea',
rxnCode: 'eFBcpIcA}G@!fHg`A}\\ fHT`P#Qd a` QP#!R@AL]|gp !RGUi| !RG[i|',
label: 'Amides fragmentation',
rxnCode:
'gGYADEJSLuPFjrbh!gJY@DDefhCUIVT fHT`P#qbqk qbsh qH#!R_`CW?Hc|uwu~@AwRp` !RbGvH@gx@bGt]Nop !RG_k|',
ionization: 'esiPositive',
reaction: 'CMF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '6.1.1',
description: 'Fig 22 a.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 8',
kind: 'reaction',

@@ -229,9 +231,10 @@ web: '',

{
label: 'Inductive cleavagea',
rxnCode: 'eFB`HIcA}F@!fH`PA}X fHT`P#Qd a` QP#!R@AL]|gp !RGUi| !RG[i|',
label: 'Amides fragmentation',
rxnCode:
'gGYADEJSLuPFlr`!gJY@DDfVhCVYP fHT`P#qbsi qbsh qH#!RbOrHo[x@oe~H?AtJ?@ !RlOvpOKy?lKt]Nmp !RG_k|',
ionization: 'esiPositive',
reaction: 'CMF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '6.1.1',
description: 'Fig 22 a.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 9',
kind: 'reaction',

@@ -243,10 +246,10 @@ web: '',

{
label: 'Grob-Wharton',
label: 'Amides fragmentation',
rxnCode:
'gNpaAQJSOMU@_HQX@!gCa@@duPGtD@ eMH`eIXOh`#qNWeX qNW qlX#!Rb@JH?_x@b@K~@Hc}G_JB !Rb@K~@Hc}G]hB !R@Fp@Dqwz_@',
'gNyADEJSMmU@Zpj@!gJYADEJSKTA}EEYe@ eF@HhP#qbq]x qbqh q{#!Rb@JH_Wx@bOq~Oxa}GPk| !R_g~w?_C}mwp]Vmp !R_rp]~gp',
ionization: 'esiPositive',
reaction: 'CMF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '6.1.5',
description: 'Fig. 24 a.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 10',
kind: 'reaction',

@@ -258,38 +261,38 @@ web: '',

{
label: 'Double cleavage',
label: 'Esters fragmentation',
rxnCode:
'gJXA@IRmZ`OdHL@!eM`bfN`~b@ eF@HhP#qTqh Q^ qi#!R_qL@DpAl@AL]Bkp !R_qL@DqwZo@ !R@AL]Akp',
'gJPa@eJSKTA}E@!eMHbeIXH eFHBLGtX#qrLh Qv qM#!R`W~GkQSuavH]tep !R`W}LeQvZW@ !R_rP]^op',
ionization: 'esiPositive',
reaction: 'CMF',
doi: '',
section: '7.4.3.',
description: '',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 11',
kind: 'reaction',
web: '',
mode: 'positive',
isbn: 'ISBN: 978-0-470-03310-4',
isbn: '',
},
{
label: 'Double cleavage',
label: 'Esters fragmentation',
rxnCode:
'gChA@Icu@_PP!fH@H eM``fM`~b@#qTq qH Q[#!Rm?w~@Hc}GWK| !RG[i| !R_qL@DquZ_@',
'gGPa@eJSNuPGtT@!gC`a@eJSM@_QX eF@HhP#satpj satp qi#!RbOrH_Wx@b@JH_QtJ`` !Rb@JH_Wx@GSjB !R_rp]~gp',
ionization: 'esiPositive',
reaction: 'CMF',
doi: '',
section: '7.4.3.',
description: '',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 12',
kind: 'reaction',
web: '',
mode: 'positive',
isbn: 'ISBN: 978-0-470-03310-4',
isbn: '',
},
{
label: 'Displacement Reaction b.',
label: 'Esters fragmentation',
rxnCode:
'gJXA@IRUjPH!eM@fXvB eF`BLGtP#qlVH qrH ql#!R@Fp@DpAl@AL]Bgp !R_qL@DqwZO@ !R@AL]~gp',
'gGPa@eJSNuPGtT@!gC``@dfZ@~b` eF@bXpP#qbqk qbq qk#!RbOrH_Wx@b@JH_Qwr`` !Rb@JH_Wx@GSjB !R@FL]~kp',
ionization: 'esiPositive',
reaction: 'CMF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '4.1',
description: 'Fig. 7',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 13',
kind: 'reaction',

@@ -301,10 +304,10 @@ web: '',

{
label: 'Displacement Reaction b.',
label: 'Esters fragmentation',
rxnCode:
'gJQA@IRUjPH!eM@fXvB eFH`fLGtP#qbqh qNh Qd#!R@Fp@DpAl@AL]Bgp !R_qL@DquZO@ !R@AL]~gp',
'gGPa@eJSJuPGtT@!gC``@deZ@` eF@bXpP#qbqk qbu qK#!R_`CW?Hc|uwvH_QwR`` !R@FL@[@AcGSj| !R_rp]~op',
ionization: 'esiPositive',
reaction: 'CMF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '4.1',
description: 'Fig. 7',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 14',
kind: 'reaction',

@@ -316,10 +319,10 @@ web: '',

{
label: 'Displacement Reaction b.',
label: 'Esters fragmentation',
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ionization: 'esiPositive',
reaction: 'CMF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '4.1',
description: 'Fig. 7',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 15',
kind: 'reaction',

@@ -331,10 +334,10 @@ web: '',

{
label: 'Displacement Reaction a.',
label: 'Carbamates fragmentation',
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reaction: 'CMF',
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section: '7.1.3',
description: 'Fig. 22 c. ',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 16A & B',
kind: 'reaction',

@@ -346,24 +349,24 @@ web: '',

{
label: 'Cleavage Bond Adjacent heteroatom with cyclisation',
label: 'Carbamates fragmentation',
rxnCode:
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section: '7.4.3.',
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reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 17',
kind: 'reaction',
web: '',
mode: 'positive',
isbn: 'ISBN: 978-0-470-03310-4',
isbn: '',
},
{
label: 'Inductive cleavages assisted by β-hydrogen removal',
label: 'Carbamates fragmentation',
rxnCode:
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ionization: 'esiPositive',
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doi: 'https://doi.org/10.1039/C5NP00073D',
section: '6.1.4 ',
description: 'Fig 23 b.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 18',
kind: 'reaction',

@@ -375,10 +378,10 @@ web: '',

{
label: 'Inductive cleavages assisted by β-hydrogen removal',
label: 'Thiocarbamates fragmentation',
rxnCode:
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doi: 'https://doi.org/10.1039/C5NP00073D',
section: '6.1.4 ',
description: 'Fig 23 a.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 19',
kind: 'reaction',

@@ -390,10 +393,10 @@ web: '',

{
label: 'Inductive cleavage',
label: 'Thiocarbamates fragmentation',
rxnCode:
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section: '7',
description: 'Fig. 32 a.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 20',
kind: 'reaction',

@@ -405,10 +408,10 @@ web: '',

{
label: 'Inductive cleavage',
label: 'Thiocarbamates fragmentation',
rxnCode:
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section: '7',
description: 'Fig. 31',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 21',
kind: 'reaction',

@@ -420,10 +423,10 @@ web: '',

{
label: 'Inductive cleavage',
label: 'Thiocarbamates fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CMF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '7',
description: 'Fig. 32 b.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 22',
kind: 'reaction',

@@ -435,10 +438,10 @@ web: '',

{
label: 'Grob-Wharton',
label: 'Ureas fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CMF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '6.1.5',
description: 'Fig. 24 b.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 23',
kind: 'reaction',

@@ -450,10 +453,10 @@ web: '',

{
label: 'CO Elimination',
label: 'Ureas fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CMF',
doi: 'MassFrontier, need to find literature',
section: '',
description: '',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 23',
kind: 'reaction',

@@ -465,9 +468,10 @@ web: '',

{
label: 'Inductive cleavage',
rxnCode: 'eM@jXzB!fH@H eF@bXpP#Q^ Qp QX#!R@AM?DqwrO@ !RG[i| !R_vp]fgp',
label: 'Ureas fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CMF',
doi: 'https://doi.org/10.1002/rcm.9131',
section: 'conclusion',
description: 'scheme 1',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 24',
kind: 'reaction',

@@ -479,10 +483,10 @@ web: '',

{
label: '1,4-elimination',
label: 'Ureas fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CRF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '5.5',
description: 'Fig 15 c.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 24',
kind: 'reaction',

@@ -494,10 +498,10 @@ web: '',

{
label: '1,4-elimination',
label: 'Ureas fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CRF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '5.5',
description: 'Fig 15 d.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 25',
kind: 'reaction',

@@ -509,9 +513,10 @@ web: '',

{
label: 'Water elimination',
rxnCode: 'eMHAIhOlba`!fI@Gu` eF@HhP#Qv Qp Qd#!R@Fp@XqvJ?@ !RG]i| !R@FL]^kp',
label: 'Ureas fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CRF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '5.7',
description: 'Fig. 18 b.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 25',
kind: 'reaction',

@@ -523,9 +528,10 @@ web: '',

{
label: 'Water elimination',
rxnCode: 'eMHAIhOda`!fI@Gu` eF@HhP#Qv Qp Qd#!R@Fp@XqvJ_@ !RG]i| !R@FL]^kp',
label: 'Ureas fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CRF',
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section: '7',
description: 'Fig. 32 c.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 26',
kind: 'reaction',

@@ -537,10 +543,10 @@ web: '',

{
label: 'Retro-heteroene (McLafferty-type rearrangement)',
label: 'Ureas fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CRF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '5.4',
description: 'Fig. 12 b.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 26',
kind: 'reaction',

@@ -552,10 +558,10 @@ web: '',

{
label: 'Retro-heteroene (Claisen rearrangement)',
label: 'Ureas fragmentation',
rxnCode:
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reaction: 'CRF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '5.4',
description: 'Fig. 12 b.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 27',
kind: 'reaction',

@@ -567,10 +573,10 @@ web: '',

{
label: 'Retro-heteroene',
label: 'Ureas fragmentation',
rxnCode:
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reaction: 'CRF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '5.5',
description: 'Fig. 13 a.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 27',
kind: 'reaction',

@@ -582,10 +588,10 @@ web: '',

{
label: 'Retro-heteroene',
label: 'Acyl urea fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CRF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '5.4',
description: 'Fig. 14 b.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 28',
kind: 'reaction',

@@ -597,10 +603,10 @@ web: '',

{
label: 'Retro-ene',
label: 'Acyl urea fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CRF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '5.3',
description: 'Fig. 11 b.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 29',
kind: 'reaction',

@@ -612,10 +618,10 @@ web: '',

{
label: 'Retro-Diels–Alder ',
label: 'Acyl urea fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CRF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '5.2',
description: 'Fig. 10 d.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 30',
kind: 'reaction',

@@ -627,10 +633,10 @@ web: '',

{
label: 'Retro-Diels–Alder ',
label: 'Ketones fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CRF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '5.2',
description: 'Fig. 10 c.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 31',
kind: 'reaction',

@@ -642,10 +648,10 @@ web: '',

{
label: 'Retro-Diels–Alder ',
label: 'Ketones fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CRF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '5.2',
description: 'Fig. 10 b.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 32',
kind: 'reaction',

@@ -657,10 +663,10 @@ web: '',

{
label: 'Retro-Diels–Alder ',
label: 'Ethers fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CRF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '5.2',
description: 'Fig. 10 a.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 33',
kind: 'reaction',

@@ -672,9 +678,10 @@ web: '',

{
label: 'Remote Hydrogen rearrangement',
rxnCode: 'eMH`eIXOh`!fH@Oj@ eFH`fND#Qv a` Qt#!R@Fp@Dqwr_@ !RGUi| !R@AL]ngp',
label: 'Ethers fragmentation',
rxnCode:
'gCaA@IRfhC{BIF`!eFH`fLGtX eF@HhP#qVa QX qN#!R@Fp_[@ACGPk| !R_pp]vop !R_pp]^op',
ionization: 'esiPositive',
reaction: 'CRF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '3',
description: 'Fig. 4.1. b',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 34',
kind: 'reaction',

@@ -686,9 +693,10 @@ web: '',

{
label: 'Remote Hydrogen rearrangement',
rxnCode: 'eMHAIhOda`!fI@Gu` eF@HhP#Qg a` Qt#!R@Fp@DqvJ_@ !RG]i| !R@AL]^kp',
label: 'Ethers fragmentation',
rxnCode:
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section: 'Table 1',
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@@ -700,66 +708,66 @@ web: '',

{
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},
{
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section: 'Table 1',
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kind: 'reaction',
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isbn: '',
},
{
label: 'Cycloreversion',
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section: 'Table 1',
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@@ -771,10 +779,10 @@ web: '',

{
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doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 43',
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@@ -786,10 +794,10 @@ web: '',

{
label: 'Retro-heteroene',
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section: '5.4',
description: 'Fig. 14 c.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 44',
kind: 'reaction',

@@ -801,10 +809,10 @@ web: '',

{
label: 'Aromatic elimination',
label: 'Thiophosphate A fragmentation',
rxnCode:
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section: 'Table 1',
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@@ -816,9 +824,10 @@ web: '',

{
label: 'Sigmatropic rearrangement',
rxnCode: 'eM@HvCzX@!eM@HvB#Q^ Q[#!R_qL@DquJO@ !R_qL@Dqtzo@',
label: 'Thiophosphate A fragmentation',
rxnCode:
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section: 'Table 1',
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@@ -830,10 +839,10 @@ web: '',

{
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rxnCode:
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section: 'Table 1',
description: 'Rule 47',
kind: 'reaction',

@@ -845,10 +854,10 @@ web: '',

{
label: 'Retro-Diels–Alder ',
label: 'Thiophosphate A fragmentation',
rxnCode:
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section: '5.2',
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section: 'Table 1',
description: 'Rule 48',
kind: 'reaction',

@@ -860,10 +869,10 @@ web: '',

{
label: 'Retro-Diels–Alder ',
label: 'Thiophosphate B fragmentation',
rxnCode:
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section: '5.2',
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reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 49',
kind: 'reaction',

@@ -875,10 +884,10 @@ web: '',

{
label: 'Retro-Diels–Alder ',
label: 'Thiophosphate B fragmentation',
rxnCode:
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ionization: 'esiPositive',
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doi: 'https://doi.org/10.1039/C5NP00073D',
section: '5.2',
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reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 50',
kind: 'reaction',

@@ -890,10 +899,10 @@ web: '',

{
label: 'Remote hydrogen rearrangement',
label: 'Thiophosphate B fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CRF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '7',
description: 'Fig. 31',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 51',
kind: 'reaction',

@@ -905,10 +914,10 @@ web: '',

{
label: 'Remote Hydrogen rearrangement',
label: 'Dithiophosphates fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CRF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '5.1',
description: 'Fig. 8 d.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 52',
kind: 'reaction',

@@ -920,10 +929,10 @@ web: '',

{
label: 'Cycloreversion',
label: 'Dithiophosphates fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'CRF',
doi: 'https://doi.org/10.1039/C5NP00073D',
section: '5.7',
description: 'Fig. 17 b.',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 53',
kind: 'reaction',

@@ -935,10 +944,11 @@ web: '',

{
label: 'Ionization',
rxnCode: 'eF`BJGtOdT!eF``fJGtV#Qd Qd#!R@AL]Rgp !R@AL]vgp',
label: 'Dithiophosphates fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'Ionisation ',
doi: 'https://doi.org/10.1186/1477-5956-10-S1-S8',
section: '',
description: '',
kind: 'ionization',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 54',
kind: 'reaction',
web: '',

@@ -949,10 +959,11 @@ mode: 'positive',

{
label: 'Ionization',
rxnCode: 'eFHBJGtOdT!eFH`fJGtV#Qd Qd#!R@AL]Rgp !R@AL]vgp',
label: 'Aminothiophosphates fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'Ionisation ',
doi: 'https://doi.org/10.1186/1477-5956-10-S1-S8',
section: '',
description: '',
kind: 'ionization',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 55',
kind: 'reaction',
web: '',

@@ -963,10 +974,11 @@ mode: 'positive',

{
label: 'Ionization',
rxnCode: 'eFB@Hba}CyE@!eFB`HIba}E`#Qd Qd#!R@AL]Rgp !R@AL]vgp',
label: 'Aminothiophosphates fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'Ionisation ',
doi: 'https://doi.org/10.1186/1477-5956-10-S1-S8',
section: '',
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doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 56',
kind: 'reaction',
web: '',

@@ -977,38 +989,26 @@ mode: 'positive',

{
label: 'Tropylium rearragement',
label: 'Aminothiophosphates fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'Rearrangement',
doi: '',
section: '',
description: '',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 57',
kind: 'reaction',
web: '',
mode: 'positive',
isbn: 'ISBN: 978-0-470-03310-4',
},
{
label: 'Resonance',
rxnCode: 'eF``fJD!eF`bfLD#Qd Qd#!R@AL]bgp !R@AL]vkp',
ionization: 'esiPositive',
reaction: 'Resonance',
doi: '',
section: '',
description: '',
kind: 'resonance',
web: 'https://en.wikipedia.org/wiki/Oxonium_ion',
mode: 'positive',
isbn: '',
},
{
label: 'Resonance',
rxnCode: 'eFB`HIba@!eFB`HicA@#Qd Qd#!R@AL]bgp !R@AL]vkp',
label: 'Aminodithiophosphate fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'Resonance',
doi: '',
section: '',
description: '',
kind: 'resonance',
web: 'https://en.wikipedia.org/wiki/Oxonium_ion',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 58',
kind: 'reaction',
web: '',
mode: 'positive',

@@ -1018,11 +1018,12 @@ isbn: '',

{
label: 'Oxonium Resonance',
rxnCode: 'eFH`fJGtP!eFHbfLGtP#QX QX#!R@AL]Rgp !R@AL]Nkp',
label: 'Phosphonates fragmentation',
rxnCode:
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ionization: 'esiPositive',
reaction: 'Resonance',
doi: '',
section: '',
description: '',
kind: 'resonance',
web: 'https://en.wikipedia.org/wiki/Oxonium_ion',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 59',
kind: 'reaction',
web: '',
mode: 'positive',

@@ -1032,12 +1033,12 @@ isbn: '',

{
label: 'Benzyl carbocation Resonance',
label: 'Thiophosphonates fragmentation',
rxnCode:
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ionization: 'esiPositive',
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doi: 'https://www.sciencedirect.com/science/article/pii/S0040603100007243?via%3Dihub',
section: '',

@@ -2222,75 +2057,74 @@ description: '',

web: '',
mode: '',
mode: 'positive',
isbn: '',
},
{
label: 'COOH loss',
rxnCode:
'gGPa@aJSZUPGrTVOz`P!gC`a@aJST`_HPhjA@ eF@HhP#qJtk qJt q]#!R?g~w?Xc}b@JH?QvJw@ !R?g~H?[_}GWk\\ !R@AL]Vkp',
ionization: 'ei',
reaction: '',
doi: '10.1002/0470118490',
label: 'Oxonium Resonance',
rxnCode: 'eFH`fJGtQFDD@`!eFHhfLGuQFdD@`#QX Qd#!R@FL]bgp !R_qp]Vop',
ionization: 'esiPositive',
reaction: 'Resonance',
doi: '',
section: '',
description: '',
kind: 'reaction',
web: '',
mode: '',
web: 'https://en.wikipedia.org/wiki/Oxonium_ion',
mode: 'positive',
isbn: '',
},
{
label: 'Ortho rearrangement',
label: 'Esters fragmentation',
rxnCode:
'deTD@@QInYQehB@@OhzOzaD!fI@G~i@ didHB@BTefWaHB@@O}Pr#IgahfqXP ID IgjIlVD#!RmpK~@K_}mpK~_{_}?`Bw?_y?GVK| !RGPY| !RmpJw?[\\B?g~w?_x@m?w~_qtZ_@',
ionization: 'ei',
reaction: '',
doi: '10.1002/0470118490',
section: 'p. 266',
description: 'reaction 6.34',
'gC`a@aJRm@_PP!eMHAIhOh` eFH`fND#qbq qq@ Qd#!R@AL@[@@SG_I| !R@Fp@DqwZ_@ !R@AL]^gp',
ionization: 'esiPositive',
reaction: 'reaction',
doi: '',
section: '',
description: '',
kind: 'reaction',
web: '',
mode: '',
web: 'https://www.researchgate.net/figure/a-Chemical-structure-of-oxidative-reserpine-MW-6077-b-Post-source-decay_fig4_26637371',
mode: 'positive',
isbn: '',
},
{
label: 'CO loss',
label: 'Esters fragmentation',
rxnCode:
'gOxaBDYR[fmjj@pb}C@!gJYABCJRkTA}C@ eFHPfzND#qbqkx qq_h Qd#!RupKW_Wx@iJSkiNndG^KB !R_rq?Dw|l_qL]zop !R_rp]~op',
'gJP`@deVhCzF@!eMDARVCzX@ eF@HhP#qbuX Qg qk#!R@Fp@hpAl@JL]Rop !RbOr~@Atz`` !R@BL]Akp',
ionization: 'esiPositive',
reaction: '',
doi: 'https://doi.org/10.1038/s41598-019-42777-8',
section: '',
description: '',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 13',
kind: 'reaction',
web: '',
mode: '',
mode: 'positive',
isbn: '',
},
{
label: 'COOH loss',
label: 'Amines fragmentation',
rxnCode:
'gOxaBDYR[fmjj@pb}C@!gBXA@IReYj@` eMDARVCzX@#qbqkx qi{ Qg#!Rb@I~@Ha}HKjzG{h_GPhB !R_`@@_`A~GUhB !R_rq?Dqvz_@',
'gJX@@eSU@_PqUQRT!eM`BN`~bJhjT eF@HhP#qbqh qfH qU#!R|Grw_Gy?|Ot]|kp !ROvL@XquZ_@ !R@FL]^kp',
ionization: 'esiPositive',
reaction: '',
doi: 'https://doi.org/10.1038/s41598-019-42777-8',
section: '',
description: '',
reaction: 'reaction',
doi: 'https://doi.org/10.1016/j.ijms.2010.10.024',
section: 'Table 1',
description: 'Rule 3',
kind: 'reaction',
web: '',
mode: '',
mode: 'positive',
isbn: '',
},
{
label: '',
label: 'Ionization',
rxnCode:
'gOxaBDYR[fmjj@pb}C@!gFyALAJRr[uTA@ fI@Gu`#qbqkx qbM_ Qp#!Rb@K~@Hc}HGizWwi_GPhB !RiIndf?y?@Ox@?atzg@ !RGPY|',
'gC``@deZ@~P]OdE@!gC`a@aJRm@_PV#qJf qJf#!RPAM@G@AcGXi| !RPAM@G@AcG[i|',
ionization: 'esiPositive',
reaction: '',
doi: 'https://doi.org/10.1038/s41598-019-42777-8',
reaction: 'Ionisation ',
doi: 'https://doi.org/10.1186/1477-5956-10-S1-S8',
section: '',
description: '',
kind: 'reaction',
kind: 'ionization',
web: '',
mode: '',
mode: 'positive',
isbn: '',
},
];
lib/index.js

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src/__tests__/__snapshots__/reactionFragmentation.test.js.snap

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