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MassBank Record: MSBNK-HBM4EU-HB003677

Carviolin; LC-ESI-ITFT; MS2; CE: 40%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB003677
RECORD_TITLE: Carviolin; LC-ESI-ITFT; MS2; CE: 40%; 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 66

CH$NAME: Carviolin
CH$NAME: 1,3-dihydroxy-6-(hydroxymethyl)-8-methoxyanthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H12O6
CH$EXACT_MASS: 300.0634
CH$SMILES: COC1=CC(=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3O)O)CO
CH$IUPAC: InChI=1S/C16H12O6/c1-22-12-3-7(6-17)2-9-14(12)16(21)13-10(15(9)20)4-8(18)5-11(13)19/h2-5,17-19H,6H2,1H3
CH$LINK: CAS 478-35-3
CH$LINK: PUBCHEM CID:10040432
CH$LINK: INCHIKEY XNMZBRJAWRIJII-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8215996

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 16.110 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$FOCUSED_ION: BASE_PEAK 301.071
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0707
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5816917.764404
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$SPLASH: splash10-0udi-0019000000-136606b773525de10b04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  255.064 C15H11O4+ 1 255.0652 -4.66
  257.0435 C14H9O5+ 1 257.0444 -3.62
  271.0598 C15H11O5+ 1 271.0601 -1.05
  286.0473 C15H10O6+ 1 286.0472 0.23
  301.0707 C16H13O6+ 1 301.0707 0.12
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  255.064 2857.6 2
  257.0435 17156.2 14
  271.0598 10995.5 9
  286.0473 99599 85
  301.0707 1159320.4 999
//

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