MassBank Record: NA000176



 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000176
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 50%; 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
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$LINK: CHEMSPIDER 10254753 CH$LINK: COMPTOX DTXSID8061472
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 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 7.949 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.0393 MS$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$SPLASH: splash10-03di-0900000000-7fa0391e8c2a6c7f117d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.997 C3HO2+ 1 68.9971 -1.9 77.0386 C6H5+ 1 77.0386 -0.04 79.0541 C6H7+ 1 79.0542 -1 91.0542 C7H7+ 1 91.0542 0.13 93.0334 C6H5O+ 1 93.0335 -0.73 95.0492 C6H7O+ 1 95.0491 0.27 107.0493 C7H7O+ 1 107.0491 1.64 119.0491 C8H7O+ 1 119.0491 -0.06 121.0284 C7H5O2+ 1 121.0284 -0.39 139.0392 C7H7O3+ 1 139.039 1.47 163.0388 C9H7O3+ 1 163.039 -1.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 68.997 93898.1 21 77.0386 10813.2 2 79.0541 7102.3 1 91.0542 230439.3 52 93.0334 8831 2 95.0492 173563.5 39 107.0493 8056.1 1 119.0491 95898.3 21 121.0284 938509.3 214 139.0392 4877.3 1 163.0388 4376177 999 //

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