MassBank Record: NA000198



 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 180%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000198
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) AC$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$SPLASH: splash10-016r-9200000000-5b1b919643ead5f0bbe9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.997 C3HO2+ 1 68.9971 -2.22 75.0229 C6H3+ 1 75.0229 -0.77 77.0385 C6H5+ 1 77.0386 -1.06 79.0543 C6H7+ 1 79.0542 0.51 87.0231 C7H3+ 1 87.0229 1.45 89.0386 C7H5+ 1 89.0386 0.59 91.0542 C7H7+ 1 91.0542 -0.36 93.0339 C6H5O+ 1 93.0335 3.95 95.0491 C6H7O+ 1 95.0491 -0.03 105.0448 C6H5N2+ 1 105.0447 0.59 121.0283 C7H5O2+ 1 121.0284 -0.54 121.0397 C6H5N2O+ 1 121.0396 0.63 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 68.997 76411 999 75.0229 10554.1 137 77.0385 52364.8 684 79.0543 3121.3 40 87.0231 2184.7 28 89.0386 19554.9 255 91.0542 6144.4 80 93.0339 2482.6 32 95.0491 8859.8 115 105.0448 37846.4 494 121.0283 2240.3 29 121.0397 6104.2 79 //

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