MassBank Record: NA000188



 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 120%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000188
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 120%; 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 120 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.960 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.0391 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: splash10-01b9-9400000000-ba49a24f7f1f7ee8c2d7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0226 C5H3+ 1 63.0229 -4.43 65.0383 C5H5+ 1 65.0386 -4.4 67.0539 C5H7+ 1 67.0542 -4.26 68.9969 C3HO2+ 1 68.9971 -3.67 75.0228 C6H3+ 1 75.0229 -1.86 77.0384 C6H5+ 1 77.0386 -2.15 79.0541 C6H7+ 1 79.0542 -1.84 89.0385 C7H5+ 1 89.0386 -0.67 91.0542 C7H7+ 1 91.0542 -0.82 93.0334 C6H5O+ 1 93.0335 -0.71 95.0491 C6H7O+ 1 95.0491 -0.71 101.0385 C8H5+ 1 101.0386 -0.3 105.0446 C6H5N2+ 1 105.0447 -0.76 107.049 C7H7O+ 1 107.0491 -0.89 111.044 C6H7O2+ 1 111.0441 -0.63 119.049 C8H7O+ 1 119.0491 -1.19 121.0283 C7H5O2+ 1 121.0284 -0.7 121.0394 C6H5N2O+ 1 121.0396 -1.8 122.0361 C7H6O2+ 1 122.0362 -0.85 129.0446 C8H5N2+ 1 129.0447 -1.07 145.0281 C9H5O2+ 1 145.0284 -2.13 163.0388 C9H7O3+ 1 163.039 -1.06 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 63.0226 14817.3 10 65.0383 1357643.5 999 67.0539 9066.9 6 68.9969 556984.3 409 75.0228 22123.4 16 77.0384 333042.6 245 79.0541 143264.4 105 89.0385 97202.6 71 91.0542 463538.8 341 93.0334 321592.1 236 95.0491 171001.2 125 101.0385 9358.5 6 105.0446 180598.6 132 107.049 19014 13 111.044 71922.7 52 119.049 4087.7 3 121.0283 898127.1 660 121.0394 483857.9 356 122.0361 3104.2 2 129.0446 20943.3 15 145.0281 4585.5 3 163.0388 15290.6 11 //