ACCESSION: MSBNK-HBM4EU-HB002973
RECORD_TITLE: 3-Acetyldeoxynivalenol; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0ab9-1789000000-27150a23e4df8fead353
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0139 C2H3O2- 1 59.0139 0.15
  167.0707 C9H11O3- 1 167.0714 -4.19
  168.0427 C8H8O4- 1 168.0428 -0.37
  173.0604 C11H9O2- 1 173.0608 -2.07
  175.0764 C11H11O2- 1 175.0765 -0.41
  191.0715 C11H11O3- 1 191.0714 0.44
  199.0759 C13H11O2- 1 199.0765 -2.82
  201.0916 C13H13O2- 1 201.0921 -2.68
  203.0711 C12H11O3- 1 203.0714 -1.53
  203.1081 C13H15O2- 1 203.1078 1.74
  205.0861 C12H13O3- 1 205.087 -4.24
  217.0868 C13H13O3- 1 217.087 -0.99
  219.1029 C13H15O3- 1 219.1027 1.22
  221.082 C12H13O4- 1 221.0819 0.2
  229.0866 C14H13O3- 1 229.087 -1.71
  247.0974 C14H15O4- 1 247.0976 -0.82
  259.0971 C15H15O4- 1 259.0976 -1.81
  265.1078 C14H17O5- 1 265.1081 -1.15
  277.1075 C15H17O5- 1 277.1081 -2.2
  307.1182 C16H19O6- 1 307.1187 -1.77
  337.13 C17H21O7- 1 337.1293 2.08
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  59.0139 36921.7 175
  167.0707 3196.5 15
  168.0427 8357.6 39
  173.0604 133341.2 634
  175.0764 8581.1 40
  191.0715 22620.8 107
  199.0759 5723.1 27
  201.0916 5282.9 25
  203.0711 3454.1 16
  203.1081 4363.3 20
  205.0861 4907.8 23
  217.0868 76885.2 365
  219.1029 2523.3 12
  221.082 4116.5 19
  229.0866 25010.7 118
  247.0974 50434.4 239
  259.0971 6400.1 30
  265.1078 12088.9 57
  277.1075 16702.5 79
  307.1182 210020.4 999
  337.13 22288.5 106
//