ACCESSION: MSBNK-HBM4EU-HB003552
RECORD_TITLE: Fumonisin B2; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-00kr-0209000000-29d45ca29d72fad00d5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0697 C4H9+ 1 57.0699 -3.12
  67.0541 C5H7+ 1 67.0542 -2.25
  69.0698 C5H9+ 1 69.0699 -1.3
  70.0651 C4H8N+ 1 70.0651 -0.65
  73.11 CH15NO2+ 1 73.1097 3.65
  74.0601 C3H8NO+ 1 74.06 1.34
  81.07 C6H9+ 1 81.0699 1.25
  85.0283 C4H5O2+ 1 85.0284 -1.14
  93.0698 C7H9+ 1 93.0699 -0.82
  95.0855 C7H11+ 1 95.0855 -0.09
  97.1013 C7H13+ 1 97.1012 1.54
  97.3912 H51NO2+ 1 97.3914 -2.24
  107.0856 C8H11+ 1 107.0855 0.97
  109.1013 C8H13+ 1 109.1012 1.36
  111.1173 C8H15+ 1 111.1168 4.49
  113.0234 C5H5O3+ 1 113.0233 0.78
  121.1013 C9H13+ 1 121.1012 0.92
  123.1169 C9H15+ 1 123.1168 0.34
  133.1013 C10H13+ 1 133.1012 1.22
  135.117 C10H15+ 1 135.1168 0.92
  137.1327 C10H17+ 1 137.1325 1.75
  141.0185 C6H5O4+ 1 141.0182 1.85
  147.1172 C11H15+ 1 147.1168 2.51
  149.1327 C11H17+ 1 149.1325 1.29
  151.1484 C11H19+ 1 151.1481 1.52
  159.029 C6H7O5+ 1 159.0288 1.11
  161.1323 C12H17+ 1 161.1325 -0.85
  163.1484 C12H19+ 1 163.1481 1.44
  175.1478 C13H19+ 1 175.1481 -2.06
  177.1636 C13H21+ 1 177.1638 -0.99
  191.1799 C14H23+ 1 191.1794 2.48
  203.0695 C12H11O3+ 1 203.0703 -3.8
  203.1125 C6H19O7+ 1 203.1125 -0.38
  205.1947 C15H25+ 2 205.1951 -2.04
  208.2068 C14H26N+ 1 208.206 3.76
  220.2057 C15H26N+ 1 220.206 -1.06
  221.1905 C15H25O+ 1 221.19 2.14
  226.2174 C14H28NO+ 1 226.2165 3.61
  238.2167 C15H28NO+ 1 238.2165 0.83
  256.2277 C15H30NO2+ 1 256.2271 2.41
  301.2893 C22H37+ 2 301.289 0.96
  318.3157 C22H40N+ 1 318.3155 0.53
  336.3263 C22H42NO+ 1 336.3261 0.62
  354.3369 C22H44NO2+ 1 354.3367 0.64
  494.3505 C18H54O14+ 1 494.3508 -0.63
  512.3589 C28H50NO7+ 1 512.3582 1.35
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  57.0697 7242.5 5
  67.0541 10068.6 7
  69.0698 33120.8 25
  70.0651 9266.3 7
  73.11 6176.1 4
  74.0601 61453.5 47
  81.07 32655.5 25
  85.0283 7081.3 5
  93.0698 21391.4 16
  95.0855 64277.3 49
  97.1013 20429.7 15
  97.3912 7382.8 5
  107.0856 22425.4 17
  109.1013 69100.2 53
  111.1173 11261.3 8
  113.0234 37433.7 28
  121.1013 38125.2 29
  123.1169 48083.3 36
  133.1013 19735.2 15
  135.117 46590.2 35
  137.1327 25284.6 19
  141.0185 158361.1 121
  147.1172 31852.4 24
  149.1327 53133.8 40
  151.1484 22908 17
  159.029 71648.7 55
  161.1323 14109 10
  163.1484 37300.3 28
  175.1478 19337.7 14
  177.1636 24205.3 18
  191.1799 16323.2 12
  203.0695 9406 7
  203.1125 9477.4 7
  205.1947 10322.2 7
  208.2068 31946.5 24
  220.2057 43351.4 33
  221.1905 8380.4 6
  226.2174 14427.1 11
  238.2167 54929.5 42
  256.2277 32551 25
  301.2893 15294.3 11
  318.3157 938987.1 721
  336.3263 1299978.6 999
  354.3369 315089.6 242
  494.3505 14396.2 11
  512.3589 20255.5 15
//