ACCESSION: MSBNK-HBM4EU-HB004093
RECORD_TITLE: Viridicatin; 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 8300

CH$NAME: Viridicatin
CH$NAME: 3-hydroxy-4-phenyl-1H-quinolin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₁NO₂
CH$EXACT_MASS: 237.0790
CH$SMILES: C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O
CH$IUPAC: InChI=1S/C15H11NO2/c17-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-15(14)18/h1-9,17H,(H,16,18)
CH$LINK: CAS 129-24-8
CH$LINK: CHEBI 140443
CH$LINK: PUBCHEM CID:67206
CH$LINK: INCHIKEY QSRVMXWVVMILDI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60543
CH$LINK: COMPTOX DTXSID10156022

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 20.013 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$FOCUSED_ION: BASE_PEAK 238.0865
MS$FOCUSED_ION: PRECURSOR_M/Z 238.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6597872.533203
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$SPLASH: splash10-000i-0090000000-66ee27e9189bed4cc86b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -2.02
  105.034 C7H5O+ 1 105.0335 4.42
  132.0443 C8H6NO+ 1 132.0444 -0.47
  192.0808 C14H10N+ 1 192.0808 0.37
  220.0765 C15H10NO+ 1 220.0757 3.72
  238.086 C15H12NO2+ 1 238.0863 -1.23
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  56.0494 4246.8 1
  105.034 3039.3 1
  132.0443 13295.6 4
  192.0808 17329.3 6
  220.0765 9729.8 3
  238.086 2765668 999
//