ACCESSION: MSBNK-HBM4EU-HB004039
RECORD_TITLE: 15 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 10.952 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$SPLASH: splash10-0gx9-0390000000-727eed65b90ac3e45d05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  137.0596 C8H9O2+ 1 137.0597 -0.82
  159.0808 C11H11O+ 1 159.0804 2.03
  175.0746 C11H11O2+ 1 175.0754 -4.4
  189.0902 C12H13O2+ 1 189.091 -4.19
  201.0904 C13H13O2+ 1 201.091 -2.78
  203.1064 C13H15O2+ 1 203.1067 -1.12
  213.09 C14H13O2+ 1 213.091 -4.94
  223.0962 C12H15O4+ 1 223.0965 -1.43
  231.1006 C14H15O3+ 1 231.1016 -3.99
  249.112 C14H17O4+ 1 249.1121 -0.37
  297.1338 C15H21O6+ 1 297.1333 1.7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  137.0596 6503.1 409
  159.0808 3566.8 224
  175.0746 5635.4 355
  189.0902 3752.9 236
  201.0904 8296.3 522
  203.1064 5953.6 375
  213.09 13107.1 826
  223.0962 2951.1 185
  231.1006 15850.6 999
  249.112 3411.4 215
  297.1338 4182.5 263
//