ACCESSION: MSBNK-HBM4EU-HB004038
RECORD_TITLE: 15 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 1400

CH$NAME: 15 Acetyldeoxynivalenol
CH$NAME: 15-Acetyl-4-deoxynivalenol
CH$NAME: (3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2`-oxirane]-2-yl)methyl acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₂O₇
CH$EXACT_MASS: 338.1366
CH$SMILES: CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)COC(=O)C
CH$IUPAC: InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3
CH$LINK: CAS 88337-96-6
CH$LINK: CHEBI 169241
CH$LINK: PUBCHEM CID:536551
CH$LINK: INCHIKEY IDGRYIRJIFKTAN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 467346

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 10.952 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$FOCUSED_ION: BASE_PEAK 361.1252
MS$FOCUSED_ION: PRECURSOR_M/Z 339.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3434522.244629
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$SPLASH: splash10-000t-0090000000-55c31d71dd2f1db8ef38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  137.0593 C8H9O2+ 1 137.0597 -2.6
  189.0912 C12H13O2+ 1 189.091 0.98
  201.0907 C13H13O2+ 1 201.091 -1.72
  213.0901 C14H13O2+ 1 213.091 -4.44
  223.0969 C12H15O4+ 1 223.0965 1.99
  231.101 C14H15O3+ 1 231.1016 -2.34
  249.1111 C14H17O4+ 1 249.1121 -3.99
  297.1329 C15H21O6+ 1 297.1333 -1.28
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  137.0593 3277.3 193
  189.0912 2116.7 125
  201.0907 6611.1 390
  213.0901 9188 542
  223.0969 2566.7 151
  231.101 16912.8 999
  249.1111 5853.8 345
  297.1329 14173.8 837
//