MassBank Record: NA000194



 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 160%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000194
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 160%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 160 % (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: splash10-056r-9400000000-51f8181088d3340b8912 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 75.0226 C6H3+ 1 75.0229 -4.64 77.0382 C6H5+ 1 77.0386 -4.42 79.0539 C6H7+ 1 79.0542 -4.32 87.0227 C7H3+ 1 87.0229 -2.67 89.0383 C7H5+ 1 89.0386 -2.92 91.054 C7H7+ 1 91.0542 -2.95 93.0332 C6H5O+ 1 93.0335 -2.78 95.0489 C6H7O+ 1 95.0491 -2.52 105.0445 C6H5N2+ 1 105.0447 -2.6 111.0438 C6H7O2+ 1 111.0441 -2.43 113.0384 C9H5+ 1 113.0386 -1.9 121.028 C7H5O2+ 1 121.0284 -3.32 121.0392 C6H5N2O+ 1 121.0396 -3.72 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 75.0226 26589.8 142 77.0382 186347.3 999 79.0539 24728.2 132 87.0227 1387.3 7 89.0383 58440 313 91.054 45898.1 246 93.0332 30295.4 162 95.0489 39490.5 211 105.0445 126798.5 679 111.0438 8339.7 44 113.0384 1762 9 121.028 35295.4 189 121.0392 54703.7 293 //