ACCESSION: MSBNK-HBM4EU-HB003553
RECORD_TITLE: Fumonisin B2; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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: splash10-00kr-3619000000-96fe98b173617c78658c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.46
57.0699 C4H9+ 1 57.0699 0.89
67.0543 C5H7+ 1 67.0542 1.28
69.0698 C5H9+ 1 69.0699 -0.53
70.0651 C4H8N+ 1 70.0651 0.33
73.11 CH15NO2+ 1 73.1097 3.23
74.0601 C3H8NO+ 1 74.06 0.62
79.0542 C6H7+ 1 79.0542 -0.05
81.0699 C6H9+ 1 81.0699 -0.25
82.0648 C5H8N+ 1 82.0651 -3.52
83.0855 C6H11+ 1 83.0855 -0.17
84.0812 C5H10N+ 1 84.0808 4.9
85.0282 C4H5O2+ 1 85.0284 -2.22
85.1013 C6H13+ 1 85.1012 1.89
91.0542 C7H7+ 1 91.0542 0.1
93.0699 C7H9+ 1 93.0699 0.5
95.0856 C7H11+ 1 95.0855 1.19
96.0807 C6H10N+ 1 96.0808 -0.35
97.1013 C7H13+ 1 97.1012 1.46
100.0757 C5H10NO+ 1 100.0757 0.56
105.07 C8H9+ 1 105.0699 1.15
107.0857 C8H11+ 1 107.0855 1.97
109.1013 C8H13+ 1 109.1012 1.5
111.117 C8H15+ 1 111.1168 1.33
113.0235 C5H5O3+ 1 113.0233 1.32
119.0858 C9H11+ 1 119.0855 1.89
121.1013 C9H13+ 1 121.1012 1.17
123.117 C9H15+ 1 123.1168 1.46
124.1118 C8H14N+ 1 124.1121 -2.25
125.0964 C8H13O+ 1 125.0961 2.79
133.1015 C10H13+ 1 133.1012 2.37
135.117 C10H15+ 1 135.1168 0.92
137.1326 C10H17+ 1 137.1325 0.64
138.1279 C9H16N+ 1 138.1277 0.9
141.0184 C6H5O4+ 1 141.0182 1.41
147.1171 C11H15+ 1 147.1168 2.2
149.1328 C11H17+ 1 149.1325 2.41
151.1482 C11H19+ 1 151.1481 0.51
152.1438 C10H18N+ 1 152.1434 2.55
159.0288 C6H7O5+ 1 159.0288 0.24
163.1482 C12H19+ 1 163.1481 0.69
165.1639 C12H21+ 1 165.1638 0.62
175.1486 C13H19+ 1 175.1481 2.9
189.164 C14H21+ 1 189.1638 1.42
191.179 C14H23+ 1 191.1794 -2.31
194.1904 C13H24N+ 1 194.1903 0.54
203.1793 C15H23+ 2 203.1794 -0.4
205.1951 C15H25+ 2 205.1951 -0.03
208.2062 C14H26N+ 1 208.206 1.12
220.2062 C15H26N+ 1 220.206 0.81
226.2167 C14H28NO+ 1 226.2165 0.84
234.222 C16H28N+ 1 234.2216 1.69
236.237 C16H30N+ 1 236.2373 -1.28
238.2167 C15H28NO+ 1 238.2165 0.83
248.2382 C17H30N+ 1 248.2373 3.56
252.2323 C16H30NO+ 1 252.2322 0.25
256.2271 C15H30NO2+ 1 256.2271 0.03
318.3157 C22H40N+ 1 318.3155 0.63
336.3263 C22H42NO+ 1 336.3261 0.53
354.3369 C22H44NO2+ 1 354.3367 0.64
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
55.0542 12750.2 22
57.0699 6444.3 11
67.0543 16554 29
69.0698 43643.8 77
70.0651 28509.7 50
73.11 5613.7 10
74.0601 51206.2 91
79.0542 9947.4 17
81.0699 52669.7 93
82.0648 3179.7 5
83.0855 14432.3 25
84.0812 8677.2 15
85.0282 13835.3 24
85.1013 9457.3 16
91.0542 4255.5 7
93.0699 27272.2 48
95.0856 86515.3 154
96.0807 9316.6 16
97.1013 14381.3 25
100.0757 5389.2 9
105.07 12735.5 22
107.0857 42096.1 75
109.1013 92058.2 164
111.117 10683.6 19
113.0235 80799 144
119.0858 14313.2 25
121.1013 44523 79
123.117 53417.2 95
124.1118 8271.6 14
125.0964 5471.5 9
133.1015 21135.6 37
135.117 51162.8 91
137.1326 25234 45
138.1279 10419.6 18
141.0184 159516.7 284
147.1171 27762.5 49
149.1328 44665.1 79
151.1482 16904.2 30
152.1438 5468.1 9
159.0288 51592.5 92
163.1482 25084.4 44
165.1639 10569.2 18
175.1486 10703.7 19
189.164 8447.3 15
191.179 6537.2 11
194.1904 29587.6 52
203.1793 7903.8 14
205.1951 4834.1 8
208.2062 57269.7 102
220.2062 54249.8 96
226.2167 8481 15
234.222 14339 25
236.237 6277.5 11
238.2167 57091.8 101
248.2382 4925.7 8
252.2323 5615.6 10
256.2271 13659.3 24
318.3157 545418.1 972
336.3263 560114.9 999
354.3369 53992.5 96
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