ACCESSION: MSBNK-HBM4EU-HB003551
RECORD_TITLE: Fumonisin B2; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0f79-0109010000-2f35bbb5a92a468ff987
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.07 C5H9+ 1 69.0699 1.57
  74.06 C3H8NO+ 1 74.06 -0.31
  81.0701 C6H9+ 1 81.0699 2.29
  83.0853 C6H11+ 1 83.0855 -3.2
  95.0856 C7H11+ 1 95.0855 0.79
  97.1014 C7H13+ 1 97.1012 1.86
  109.1016 C8H13+ 1 109.1012 4.3
  111.117 C8H15+ 1 111.1168 1.33
  121.1012 C9H13+ 1 121.1012 0.16
  123.1173 C9H15+ 1 123.1168 3.88
  125.0965 C8H13O+ 1 125.0961 3.52
  133.1015 C10H13+ 1 133.1012 2.14
  135.1173 C10H15+ 1 135.1168 3.52
  137.1327 C10H17+ 1 137.1325 1.64
  141.0185 C6H5O4+ 1 141.0182 2.06
  149.1325 C11H17+ 1 149.1325 -0.04
  151.1478 C11H19+ 1 151.1481 -2.12
  159.0289 C6H7O5+ 1 159.0288 0.53
  163.1485 C12H19+ 1 163.1481 2.19
  165.1639 C12H21+ 1 165.1638 0.9
  177.164 C13H21+ 1 177.1638 0.99
  189.1637 C14H21+ 1 189.1638 -0.35
  199.2992 C12H39O+ 1 199.2995 -1.65
  203.1129 C6H19O7+ 1 203.1125 1.65
  203.179 C15H23+ 2 203.1794 -1.9
  203.2367 C13H31O+ 1 203.2369 -1.32
  205.1957 C15H25+ 1 205.1951 2.8
  220.2065 C15H26N+ 1 220.206 2.47
  221.1902 C15H25O+ 2 221.19 0.83
  226.2173 C14H28NO+ 1 226.2165 3.21
  238.2172 C15H28NO+ 1 238.2165 2.56
  256.2267 C15H30NO2+ 1 256.2271 -1.64
  301.29 C22H37+ 1 301.289 3.29
  318.3157 C22H40N+ 1 318.3155 0.43
  336.3263 C22H42NO+ 1 336.3261 0.53
  354.337 C22H44NO2+ 1 354.3367 0.9
  494.3486 C18H54O14+ 2 494.3508 -4.45
  512.3583 C28H50NO7+ 1 512.3582 0.28
  530.37 C28H52NO8+ 1 530.3687 2.4
  688.3915 C34H58NO13+ 1 688.3903 1.75
  706.4022 C34H60NO14+ 1 706.4008 1.96
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  69.07 12264.9 13
  74.06 33383.6 37
  81.0701 16084.3 17
  83.0853 7554.5 8
  95.0856 14096.9 15
  97.1014 11161.9 12
  109.1016 32747.7 36
  111.117 8505.5 9
  121.1012 12117.4 13
  123.1173 19323.2 21
  125.0965 5126.3 5
  133.1015 7142.3 7
  135.1173 24964.8 27
  137.1327 14720.6 16
  141.0185 62615.3 69
  149.1325 26962.6 30
  151.1478 11271.2 12
  159.0289 45689.6 50
  163.1485 16499.5 18
  165.1639 14052.6 15
  177.164 13940.8 15
  189.1637 14210.7 15
  199.2992 9898.8 11
  203.1129 9440.3 10
  203.179 29334.8 32
  203.2367 7493.4 8
  205.1957 12344.1 13
  220.2065 7815.9 8
  221.1902 13545 15
  226.2173 10210.3 11
  238.2172 25539.4 28
  256.2267 12635.9 14
  301.29 34119.2 38
  318.3157 382655.4 426
  336.3263 896455.4 999
  354.337 593063.4 660
  494.3486 57545.5 64
  512.3583 186486.1 207
  530.37 125828.5 140
  688.3915 94366.6 105
  706.4022 129975.1 144
//