ACCESSION: MSBNK-NaToxAq-NA003358
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2338

CH$NAME: 4-Hydroxycoumarin
CH$NAME: CID 14101
CH$NAME: 2-hydroxychromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₆O₃
CH$EXACT_MASS: 162.0317
CH$SMILES: OC1=CC(=O)C2=CC=CC=C2O1
CH$IUPAC: InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,11H
CH$LINK: CAS 1076-38-6
CH$LINK: PUBCHEM CID:14101
CH$LINK: INCHIKEY OWBBAPRUYLEWRR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13479
CH$LINK: COMPTOX DTXSID50944748

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.096 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$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 2.14.1

PK$SPLASH: splash10-00di-4900000000-9063fbec131cd14336bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.62
  68.997 C3HO2+ 1 68.9971 -1.34
  77.0386 C6H5+ 1 77.0386 0.27
  79.0543 C6H7+ 1 79.0542 0.79
  91.0542 C7H7+ 1 91.0542 -0.55
  93.0334 C6H5O+ 1 93.0335 -0.97
  95.0491 C6H7O+ 1 95.0491 -0.58
  107.0488 C7H7O+ 1 107.0491 -2.91
  119.0493 C8H7O+ 1 119.0491 1.71
  121.0284 C7H5O2+ 1 121.0284 -0.43
  163.0389 C9H7O3+ 1 163.039 -0.42
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0385 4594.2 39
  68.997 10122 87
  77.0386 4338.5 37
  79.0543 3553.7 30
  91.0542 32815.8 282
  93.0334 6235.8 53
  95.0491 15022.8 129
  107.0488 1428.9 12
  119.0493 2719.7 23
  121.0284 116117.6 999
  163.0389 34589.8 297
//