MassBank Record: NA000183



 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000183
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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: splash10-00di-6900000000-7a33327b6ef739b1a8d2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0539 C5H7+ 1 67.0542 -4.51 68.9968 C3HO2+ 1 68.9971 -4.25 77.0384 C6H5+ 1 77.0386 -2.74 79.054 C6H7+ 1 79.0542 -2.41 89.0385 C7H5+ 1 89.0386 -1.14 91.0541 C7H7+ 1 91.0542 -1.35 93.0334 C6H5O+ 1 93.0335 -1.3 95.049 C6H7O+ 1 95.0491 -1.27 101.0383 C8H5+ 1 101.0386 -2.34 105.0446 C6H5N2+ 1 105.0447 -1.22 107.0491 C7H7O+ 1 107.0491 -0.52 111.0439 C6H7O2+ 1 111.0441 -1.06 119.0491 C8H7O+ 1 119.0491 -0.63 121.0283 C7H5O2+ 1 121.0284 -1.26 121.0393 C6H5N2O+ 1 121.0396 -2.92 129.0445 C8H5N2+ 1 129.0447 -2.07 139.0388 C7H7O3+ 1 139.039 -1.5 145.0281 C9H5O2+ 1 145.0284 -2.2 163.0387 C9H7O3+ 1 163.039 -1.89 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 67.0539 2578.9 1 68.9968 339421.8 206 77.0384 89640.6 54 79.054 85458.6 52 89.0385 21862.1 13 91.0541 569180.7 346 93.0334 196325.4 119 95.049 256780.4 156 101.0383 2304.7 1 105.0446 38070.1 23 107.0491 28310.1 17 111.0439 33015.6 20 119.0491 35553.4 21 121.0283 1639317 999 121.0393 220966.7 134 129.0445 18207.7 11 139.0388 9509.7 5 145.0281 11522.9 7 163.0387 259107.4 157 //