ACCESSION: MSBNK-HBM4EU-HB003557
RECORD_TITLE: Fumonisin B3; 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 24

CH$NAME: Fumonisin B3
CH$NAME: 2-Amino-3,10-dihydroxy-14,15-bis(3,4-dicarboxybutyryloxy)-12,16-dimethylicosane
CH$NAME: 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₄H₅₉NO₁₄
CH$EXACT_MASS: 705.3936
CH$SMILES: CCCCC(C)C(C(CC(C)CC(CCCCCCC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(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$LINK: CAS 136379-59-4
CH$LINK: PUBCHEM CID:15817722
CH$LINK: INCHIKEY CPCRJSQNWHCGOP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26515359

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 22.242 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$FOCUSED_ION: BASE_PEAK 706.4018
MS$FOCUSED_ION: PRECURSOR_M/Z 706.4008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23140051.16699
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$SPLASH: splash10-0f79-0109000000-f476dc7b73f483c24849
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0599 C3H8NO+ 1 74.06 -2.27
  81.0697 C6H9+ 1 81.0699 -1.95
  83.0855 C6H11+ 1 83.0855 0.02
  95.0851 C7H11+ 1 95.0855 -4.51
  109.101 C8H13+ 1 109.1012 -1.23
  121.1013 C9H13+ 1 121.1012 1.17
  123.1166 C9H15+ 1 123.1168 -1.89
  135.1175 C10H15+ 1 135.1168 4.87
  137.1331 C10H17+ 1 137.1325 4.31
  141.0181 C6H5O4+ 1 141.0182 -0.75
  149.1331 C11H17+ 1 149.1325 4.36
  151.1475 C11H19+ 1 151.1481 -4.14
  159.029 C6H7O5+ 1 159.0288 1.11
  163.1476 C12H19+ 1 163.1481 -3.24
  177.1636 C13H21+ 1 177.1638 -0.9
  189.1632 C14H21+ 1 189.1638 -3.02
  191.1793 C14H23+ 1 191.1794 -0.79
  199.3928 C11H51O+ 1 199.3934 -3.4
  203.1796 C15H23+ 2 203.1794 0.88
  205.1941 H31NO10+ 2 205.1942 -0.52
  226.2174 C14H28NO+ 1 226.2165 3.88
  245.2247 C3H35NO10+ 1 245.2255 -3.39
  256.2273 C15H30NO2+ 1 256.2271 0.86
  281.2839 C4H43NO11+ 2 281.2831 3.03
  301.2893 C22H37+ 2 301.289 0.96
  318.3151 C22H40N+ 1 318.3155 -1.39
  319.2994 C22H39O+ 2 319.2995 -0.45
  336.3255 C22H42NO+ 1 336.3261 -1.65
  337.3098 C22H41O2+ 2 337.3101 -0.76
  354.3362 C22H44NO2+ 1 354.3367 -1.43
  494.3466 C28H48NO6+ 2 494.3476 -2.13
  512.3575 C28H50NO7+ 2 512.3582 -1.39
  688.3899 C34H58NO13+ 1 688.3903 -0.47
  706.4009 C34H60NO14+ 1 706.4008 0.06
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  74.0599 15144 31
  81.0697 9987.5 21
  83.0855 5242.8 11
  95.0851 7531.8 15
  109.101 14922 31
  121.1013 5367.8 11
  123.1166 7176.7 15
  135.1175 15165.8 32
  137.1331 4545.4 9
  141.0181 32744.2 69
  149.1331 16635.4 35
  151.1475 5681 12
  159.029 19321.3 40
  163.1476 12625.9 26
  177.1636 11417.9 24
  189.1632 5494.8 11
  191.1793 7138.2 15
  199.3928 7319.5 15
  203.1796 17106 36
  205.1941 7642 16
  226.2174 5782.9 12
  245.2247 5527.4 11
  256.2273 8437.5 17
  281.2839 9801.7 20
  301.2893 17362.7 36
  318.3151 191564.9 404
  319.2994 31605.7 66
  336.3255 472893 999
  337.3098 28455.4 60
  354.3362 320455.2 676
  494.3466 30964.3 65
  512.3575 95752.7 202
  688.3899 54985.8 116
  706.4009 61902.1 130
//