ACCESSION: MSBNK-HBM4EU-HB004082
RECORD_TITLE: 15 Acetoxyscirpenol; LC-ESI-ITFT; MS2; CE: 60%; 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 7000

CH$NAME: 15 Acetoxyscirpenol
CH$NAME: Desacetylanguidine
CH$NAME: (10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2`-oxirane]-2-yl)methyl acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₄O₆
CH$EXACT_MASS: 324.1573
CH$SMILES: CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C
CH$IUPAC: InChI=1S/C17H24O6/c1-9-4-5-16(7-21-10(2)18)11(6-9)23-14-12(19)13(20)15(16,3)17(14)8-22-17/h6,11-14,19-20H,4-5,7-8H2,1-3H3
CH$LINK: CAS 2623-22-5
CH$LINK: CHEBI 175144
CH$LINK: PUBCHEM CID:429922
CH$LINK: INCHIKEY IRXDUBNENLKYTC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 380266

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 13.166 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$FOCUSED_ION: BASE_PEAK 265.1427
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1646
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4425766.380859
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$SPLASH: splash10-0a4i-0920000000-ded29c3ac2ea5a614589
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.9992 C6+ 1 71.9995 -3.91
  105.0696 C8H9+ 1 105.0699 -3.06
  145.1012 C11H13+ 1 145.1012 0.38
  157.1006 C12H13+ 1 157.1012 -3.5
  159.1164 C12H15+ 1 159.1168 -2.73
  183.1161 C14H15+ 1 183.1168 -3.96
  201.1268 C14H17O+ 1 201.1274 -3.13
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  71.9992 1780.9 113
  105.0696 4935.3 315
  145.1012 4530.4 289
  157.1006 7222.2 461
  159.1164 15632.2 999
  183.1161 6671.9 426
  201.1268 12950.6 827
//