ACCESSION: MSBNK-HBM4EU-HB003836
RECORD_TITLE: Bikaverin; 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 106

CH$NAME: Bikaverin
CH$NAME: 7,10-dihydroxy-3,8-dimethoxy-1-methylbenzo[b]xanthene-6,11,12-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₁₄O₈
CH$EXACT_MASS: 382.0689
CH$SMILES: CC1=CC(=CC2=C1C(=O)C3=C(O2)C(=O)C4=C(C3=O)C(=CC(=C4O)OC)O)OC
CH$IUPAC: InChI=1S/C20H14O8/c1-7-4-8(26-2)5-10-12(7)17(23)15-18(24)13-9(21)6-11(27-3)16(22)14(13)19(25)20(15)28-10/h4-6,21-22H,1-3H3
CH$LINK: CAS 33390-21-5
CH$LINK: CHEBI 3096
CH$LINK: PUBCHEM CID:36433
CH$LINK: INCHIKEY QXNACSREWQXWCV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 78432576

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 23.120 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$FOCUSED_ION: BASE_PEAK 383.0769
MS$FOCUSED_ION: PRECURSOR_M/Z 383.0761
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 606391.5390625
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$SPLASH: splash10-0006-0009000000-cbb3fdde721e85d9e320
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  340.0588 C18H12O7+ 1 340.0578 3.1
  355.0813 C19H15O7+ 1 355.0812 0.28
  383.0763 C20H15O8+ 1 383.0761 0.31
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  340.0588 37398.6 999
  355.0813 13508.3 360
  383.0763 5736.2 153
//