ACCESSION: MSBNK-HBM4EU-HB003516
RECORD_TITLE: 15 Acetoxyscirpenol; LC-ESI-ITFT; MS2; CE: 20%; 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 7

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 13.094 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$FOCUSED_ION: BASE_PEAK 265.1431
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1646
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2968139.53125
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$SPLASH: splash10-05mk-0093000000-35aa695b9c83cbc0baea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0701 C8H9+ 1 105.0699 2.01
  159.1174 C12H15+ 1 159.1168 3.32
  201.1277 C14H17O+ 1 201.1274 1.4
  219.1375 C14H19O2+ 1 219.138 -2
  247.1319 C15H19O3+ 1 247.1329 -3.89
  265.1422 C15H21O4+ 1 265.1434 -4.77
  307.154 C17H23O5+ 1 307.154 -0.01
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  105.0701 2402.6 89
  159.1174 2702.3 100
  201.1277 7170.6 267
  219.1375 10059.9 375
  247.1319 26755.8 999
  265.1422 5286.9 197
  307.154 17517.8 654
//