ACCESSION: MSBNK-HBM4EU-HB002970
RECORD_TITLE: 3-Acetyldeoxynivalenol; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-059i-0419000000-27ea17a76044078e2d8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0139 C2H3O2- 1 59.0139 1.11
  173.0607 C11H9O2- 1 173.0608 -0.77
  191.0715 C11H11O3- 1 191.0714 0.69
  217.0873 C13H13O3- 1 217.087 1.08
  221.0826 C12H13O4- 1 221.0819 3.15
  229.0868 C14H13O3- 1 229.087 -1.13
  247.0977 C14H15O4- 1 247.0976 0.62
  265.1071 C14H17O5- 1 265.1081 -4
  277.1084 C15H17O5- 1 277.1081 0.81
  307.1184 C16H19O6- 1 307.1187 -0.99
  337.1293 C17H21O7- 1 337.1293 0.06
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0139 12956.4 80
  173.0607 112303 700
  191.0715 17814.2 111
  217.0873 8990.2 56
  221.0826 4553.7 28
  229.0868 8736.5 54
  247.0977 26814.3 167
  265.1071 2979.7 18
  277.1084 4888.5 30
  307.1184 116863.8 728
  337.1293 160212.6 999
//