ACCESSION: MSBNK-HBM4EU-HB004090
RECORD_TITLE: Diacetoxyscirpenol; 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 8000

CH$NAME: Diacetoxyscirpenol
CH$NAME: Anguidine
CH$NAME: (11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2`-oxirane]-2-yl)methyl acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₆O₇
CH$EXACT_MASS: 366.1679
CH$SMILES: CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
CH$IUPAC: InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3
CH$LINK: CAS 2270-40-8
CH$LINK: PUBCHEM CID:422111
CH$LINK: INCHIKEY AUGQEEXBDZWUJY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 373646

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 15.494 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$FOCUSED_ION: BASE_PEAK 367.1762
MS$FOCUSED_ION: PRECURSOR_M/Z 367.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2086303.978027
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$SPLASH: splash10-0kdi-0981000000-83c5f2461c636870707a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0701 C8H9+ 1 105.0699 2.09
  123.0804 C8H11O+ 1 123.0804 -0.05
  175.112 C12H15O+ 1 175.1117 1.39
  201.1272 C14H17O+ 1 201.1274 -0.78
  229.1223 C15H17O2+ 1 229.1223 0.15
  307.1548 C17H23O5+ 1 307.154 2.45
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  105.0701 4178.6 727
  123.0804 3598.9 626
  175.112 3117.5 542
  201.1272 4620.6 804
  229.1223 5736.3 999
  307.1548 2057 358
//