ACCESSION: MSBNK-HBM4EU-HB003521
RECORD_TITLE: Deoxynivalenol; LC-ESI-ITFT; MS2; CE: 20%; 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 12

CH$NAME: Deoxynivalenol
CH$NAME: Vomitoxin
CH$NAME: 3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2`-oxirane]-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₀O₆
CH$EXACT_MASS: 296.1260
CH$SMILES: CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO
CH$IUPAC: InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3
CH$LINK: CAS 51481-10-8
CH$LINK: PUBCHEM CID:430147
CH$LINK: INCHIKEY LINOMUASTDIRTM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 380420

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 5.905 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$FOCUSED_ION: BASE_PEAK 297.1329
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2430230.662842
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$SPLASH: splash10-0002-0090000000-aaa6a5868262139b123f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  203.1067 C13H15O2+ 1 203.1067 0.43
  219.1012 C13H15O3+ 1 219.1016 -1.61
  231.1009 C14H15O3+ 1 231.1016 -2.89
  249.1114 C14H17O4+ 1 249.1121 -2.89
  251.1278 C14H19O4+ 1 251.1278 0.07
  261.1127 C15H17O4+ 1 261.1121 2.18
  279.1219 C15H19O5+ 1 279.1227 -2.69
  297.1329 C15H21O6+ 1 297.1333 -1.2
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  203.1067 7480.9 67
  219.1012 4349.6 39
  231.1009 16031.5 144
  249.1114 30597.1 276
  251.1278 4818.1 43
  261.1127 10705.2 96
  279.1219 11916.8 107
  297.1329 110465.4 999
//