ACCESSION: MSBNK-HBM4EU-HB003554
RECORD_TITLE: Fumonisin B2; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 23
CH$NAME: Fumonisin B2
CH$NAME: Fumonisin B2, Fusarium moniliforme
CH$NAME: 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C34H59NO14
CH$EXACT_MASS: 705.3936
CH$SMILES: CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)
CH$LINK: CAS
116355-84-1
CH$LINK: PUBCHEM
CID:3432
CH$LINK: INCHIKEY
UXDPXZQHTDAXOZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3314
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.184 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 706.4023
MS$FOCUSED_ION: PRECURSOR_M/Z 706.4008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 57323263.33008
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0
PK$SPLASH: splash10-082m-6913000000-5df3dfce89a844947c1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.74
57.0699 C4H9+ 1 57.0699 0.09
67.0542 C5H7+ 1 67.0542 0.14
69.0699 C5H9+ 1 69.0699 0.46
70.0651 C4H8N+ 1 70.0651 0.33
73.1098 CH15NO2+ 1 73.1097 0.31
74.0601 C3H8NO+ 1 74.06 1.03
79.0542 C6H7+ 1 79.0542 0.24
81.0699 C6H9+ 1 81.0699 0.22
82.0653 C5H8N+ 1 82.0651 1.68
83.0855 C6H11+ 1 83.0855 -0.08
84.081 C5H10N+ 1 84.0808 3.17
85.0284 C4H5O2+ 1 85.0284 0.47
85.101 C6H13+ 1 85.1012 -1.97
91.0543 C7H7+ 1 91.0542 0.35
93.0701 C7H9+ 1 93.0699 1.89
95.0857 C7H11+ 1 95.0855 1.35
96.0809 C6H10N+ 1 96.0808 1.08
97.1012 C7H13+ 1 97.1012 0.29
100.0757 C5H10NO+ 1 100.0757 0.48
105.0701 C8H9+ 1 105.0699 1.95
107.0857 C8H11+ 1 107.0855 1.47
109.1014 C8H13+ 1 109.1012 1.85
111.1165 C8H15+ 1 111.1168 -3
113.0234 C5H5O3+ 1 113.0233 1.05
119.0858 C9H11+ 1 119.0855 2.15
121.1013 C9H13+ 1 121.1012 0.92
123.117 C9H15+ 1 123.1168 1.21
124.1122 C8H14N+ 1 124.1121 1.07
133.1014 C10H13+ 1 133.1012 1.45
135.1171 C10H15+ 1 135.1168 2.05
137.1326 C10H17+ 1 137.1325 1.08
138.1279 C9H16N+ 1 138.1277 1.12
141.0185 C6H5O4+ 1 141.0182 1.74
147.1171 C11H15+ 1 147.1168 1.57
149.1325 C11H17+ 1 149.1325 0.16
151.1479 C11H19+ 1 151.1481 -1.51
152.1434 C10H18N+ 1 152.1434 0.14
159.0291 C6H7O5+ 1 159.0288 1.59
161.1329 C12H17+ 1 161.1325 2.56
165.1644 C12H21+ 1 165.1638 3.85
194.1906 C13H24N+ 1 194.1903 1.25
199.2988 C12H39O+ 1 199.2995 -3.87
203.0702 C12H11O3+ 1 203.0703 -0.49
208.2064 C14H26N+ 1 208.206 1.93
220.2063 C15H26N+ 1 220.206 1.43
234.2228 C16H28N+ 1 234.2216 4.81
236.2375 C16H30N+ 1 236.2373 0.78
238.2166 C15H28NO+ 1 238.2165 0.19
248.2381 C17H30N+ 1 248.2373 3.25
252.2318 C16H30NO+ 1 252.2322 -1.68
318.3159 C22H40N+ 1 318.3155 1.2
336.3268 C22H42NO+ 1 336.3261 2.07
354.3374 C22H44NO2+ 1 354.3367 2.19
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
55.0542 11196.4 78
57.0699 6294.7 43
67.0542 21777 152
69.0699 36715.3 256
70.0651 40451.8 282
73.1098 2700 18
74.0601 41647.6 290
79.0542 18652.9 130
81.0699 68116.5 475
82.0653 6198.9 43
83.0855 9407.4 65
84.081 6496.8 45
85.0284 31267.4 218
85.101 6255.7 43
91.0543 8911.4 62
93.0701 36259.4 253
95.0857 102318.3 714
96.0809 19291.2 134
97.1012 9219.4 64
100.0757 5508.5 38
105.0701 11275.3 78
107.0857 37449.3 261
109.1014 91316.1 637
111.1165 3091.8 21
113.0234 83584.4 583
119.0858 15652.5 109
121.1013 43186.1 301
123.117 33893.8 236
124.1122 9557.2 66
133.1014 15583.4 108
135.1171 31952.4 223
137.1326 11786.6 82
138.1279 9432.1 65
141.0185 105072.4 733
147.1171 17643.6 123
149.1325 17390 121
151.1479 7524 52
152.1434 7796.5 54
159.0291 28126.1 196
161.1329 8039.2 56
165.1644 2800.6 19
194.1906 25181.5 175
199.2988 6927.6 48
203.0702 3088.3 21
208.2064 29359.8 204
220.2063 30647.6 213
234.2228 8032.2 56
236.2375 5310.8 37
238.2166 21505.5 150
248.2381 4260.5 29
252.2318 6538.5 45
318.3159 143095 999
336.3268 129265.7 902
354.3374 5608.3 39
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