MassBank Record: NA000197



 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 115%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000197
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 115%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
PUBLICATION: 
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H6O3 CH$EXACT_MASS: 162.0317 CH$SMILES: OC1=CC(=O)OC2=CC=CC=C12 CH$IUPAC: InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H CH$LINK: CAS 1076-38-6 CH$LINK: CHEBI 40070 CH$LINK: KEGG C20414 CH$LINK: PUBCHEM CID:54682930 CH$LINK: INCHIKEY VXIXUWQIVKSKSA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10254753
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.047 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.0388 MS$FOCUSED_ION: PRECURSOR_M/Z 163.039 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-00di-3900000000-fb6b2f666ebb0213d591 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.997 C3HO2+ 1 68.9971 -2.11 77.0384 C6H5+ 1 77.0386 -2.24 91.0542 C7H7+ 1 91.0542 -0.11 95.0491 C6H7O+ 1 95.0491 -0.12 119.049 C8H7O+ 1 119.0491 -0.8 121.0283 C7H5O2+ 1 121.0284 -0.92 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 68.997 6787.6 39 77.0384 1396.6 8 91.0542 26719.1 154 95.0491 28929.8 167 119.049 13068 75 121.0283 172301.5 999 //