ACCESSION: MSBNK-HBM4EU-HB003026
RECORD_TITLE: Fumonisin B3; 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 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: 705.39356
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 NEGATIVE
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 22.254 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$FOCUSED_ION: BASE_PEAK 704.388
MS$FOCUSED_ION: PRECURSOR_M/Z 704.3863
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 214436149.6484
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$SPLASH: splash10-0a4i-0900020000-dfde4e81f768e62b6d63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0348 C4H5O- 1 69.0346 3.48
  97.1026 C7H13- 1 97.1023 3.4
  113.0249 C5H5O3- 1 113.0244 3.97
  115.0034 C4H3O4- 1 115.0037 -2.15
  157.0147 C6H5O5- 1 157.0142 2.86
  175.0252 C6H7O6- 1 175.0248 2.11
  546.3667 C28H52NO9- 1 546.3648 3.56
  704.3871 C34H58NO14- 1 704.3863 1.21
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  69.0348 306196.4 47
  97.1026 38088.6 5
  113.0249 704983.4 108
  115.0034 34344.4 5
  157.0147 6463013 999
  175.0252 200477.3 30
  546.3667 1783363.4 275
  704.3871 666073 102
//