ACCESSION: MSBNK-HBM4EU-HB002974
RECORD_TITLE: 3-Acetyldeoxynivalenol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 10.781 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$FOCUSED_ION: BASE_PEAK 397.1501
MS$FOCUSED_ION: PRECURSOR_M/Z 337.1293
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3064095.625
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$SPLASH: splash10-06di-1593000000-43521d07e38b34bff133
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0139 C2H3O2- 1 59.0139 0.72
  168.043 C8H8O4- 1 168.0428 0.89
  173.0605 C11H9O2- 1 173.0608 -1.47
  175.0766 C11H11O2- 1 175.0765 1.05
  191.0715 C11H11O3- 1 191.0714 0.85
  201.092 C13H13O2- 1 201.0921 -0.71
  217.0867 C13H13O3- 1 217.087 -1.59
  229.0868 C14H13O3- 1 229.087 -0.93
  247.0972 C14H15O4- 1 247.0976 -1.48
  265.1073 C14H17O5- 1 265.1081 -3.08
  277.1069 C15H17O5- 1 277.1081 -4.58
  307.1183 C16H19O6- 1 307.1187 -1.38
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.0139 30516.3 398
  168.043 5359.4 70
  173.0605 65324.8 853
  175.0766 10116.3 132
  191.0715 10933.5 142
  201.092 11637.5 152
  217.0867 76454.3 999
  229.0868 26256.2 343
  247.0972 26876.4 351
  265.1073 12883.9 168
  277.1069 8093.1 105
  307.1183 56714.6 741
//