MassBank Record: NA000179



 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000179
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) AC$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 7.999 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.0392 MS$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$SPLASH: splash10-0229-3900000000-731adbf47e2ee72ed20b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0383 C5H5+ 1 65.0386 -4.43 68.9969 C3HO2+ 1 68.9971 -3.69 77.0384 C6H5+ 1 77.0386 -2.04 79.0541 C6H7+ 1 79.0542 -1.64 89.0386 C7H5+ 1 89.0386 -0.28 91.0542 C7H7+ 1 91.0542 -0.76 93.0334 C6H5O+ 1 93.0335 -0.72 95.0491 C6H7O+ 1 95.0491 -0.55 105.0447 C6H5N2+ 1 105.0447 -0.63 107.0491 C7H7O+ 1 107.0491 -0.31 111.044 C6H7O2+ 1 111.0441 -0.72 119.0491 C8H7O+ 1 119.0491 0.07 121.0283 C7H5O2+ 1 121.0284 -0.88 129.0445 C8H5N2+ 1 129.0447 -1.6 139.0388 C7H7O3+ 1 139.039 -1.39 145.0283 C9H5O2+ 1 145.0284 -1.04 163.0387 C9H7O3+ 1 163.039 -1.43 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 65.0383 61555.8 23 68.9969 361416.8 138 77.0384 47272.7 18 79.0541 54148.8 20 89.0386 5660.9 2 91.0542 768025.9 294 93.0334 96099.7 36 95.0491 434998.1 167 105.0447 12708.3 4 107.0491 35601.2 13 111.044 12523.2 4 119.0491 129038.2 49 121.0283 2602138.8 999 129.0445 18377.2 7 139.0388 17126.3 6 145.0283 12546.6 4 163.0387 1917278.6 736 //

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