ACCESSION: MSBNK-HBM4EU-HB002971
RECORD_TITLE: 3-Acetyldeoxynivalenol; 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 13

CH$NAME: 3-Acetyldeoxynivalenol
CH$NAME: Acetyldeoxynivalenol
CH$NAME: [3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2`-oxirane]-10-yl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₂O₇
CH$EXACT_MASS: 338.1366
CH$SMILES: CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO
CH$IUPAC: InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3
CH$LINK: CAS 50722-38-8
CH$LINK: CHEBI 175302
CH$LINK: PUBCHEM CID:104759
CH$LINK: INCHIKEY ADFIQZBYNGPCGY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 94569
CH$LINK: COMPTOX DTXSID50921817

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 10.822 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$FOCUSED_ION: BASE_PEAK 397.1505
MS$FOCUSED_ION: PRECURSOR_M/Z 337.1293
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4720813.125
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$SPLASH: splash10-0abi-0539000000-811f4cb355f672ee267e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0139 C2H3O2- 1 59.0139 1.25
  168.0432 C8H8O4- 1 168.0428 2.45
  173.0606 C11H9O2- 1 173.0608 -1.19
  175.0763 C11H11O2- 1 175.0765 -1.11
  191.0714 C11H11O3- 1 191.0714 0.12
  201.0919 C13H13O2- 1 201.0921 -0.93
  217.0871 C13H13O3- 1 217.087 0.28
  221.0817 C12H13O4- 1 221.0819 -0.84
  229.0868 C14H13O3- 1 229.087 -0.78
  247.0976 C14H15O4- 1 247.0976 0.17
  265.1081 C14H17O5- 1 265.1081 -0.34
  277.1081 C15H17O5- 1 277.1081 -0.22
  307.1185 C16H19O6- 1 307.1187 -0.68
  337.1292 C17H21O7- 1 337.1293 -0.36
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.0139 21841.1 100
  168.0432 2187.5 10
  173.0606 200138.9 923
  175.0763 3707.2 17
  191.0714 32472.3 149
  201.0919 5469 25
  217.0871 28357.3 130
  221.0817 6934.4 31
  229.0868 15633.4 72
  247.0976 64156.9 295
  265.1081 4670.9 21
  277.1081 9842.8 45
  307.1185 216609.6 999
  337.1292 167511.8 772
//