ACCESSION: MSBNK-NaToxAq-NA003725
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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 8.040 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$SPLASH: splash10-00di-6900000000-771017d0103c031d3a5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.73
  68.9971 C3HO2+ 1 68.9971 -0.43
  77.0386 C6H5+ 1 77.0386 0.41
  79.0543 C6H7+ 1 79.0542 0.42
  89.0385 C7H5+ 1 89.0386 -0.34
  91.0542 C7H7+ 1 91.0542 -0.12
  93.0335 C6H5O+ 1 93.0335 -0.06
  95.0491 C6H7O+ 1 95.0491 -0.32
  107.0492 C7H7O+ 1 107.0491 0.5
  111.0441 C6H7O2+ 1 111.0441 0.11
  119.049 C8H7O+ 1 119.0491 -1.26
  121.0284 C7H5O2+ 1 121.0284 -0.01
  145.0278 C9H5O2+ 1 145.0284 -4.28
  163.039 C9H7O3+ 1 163.039 0.15
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0385 31508.3 110
  68.9971 38831.1 135
  77.0386 13849.6 48
  79.0543 12978.7 45
  89.0385 2709.7 9
  91.0542 89996.4 315
  93.0335 28922.3 101
  95.0491 38005.5 133
  107.0492 5536.7 19
  111.0441 3214.6 11
  119.049 4888.8 17
  121.0284 285261.1 999
  145.0278 1112.6 3
  163.039 42220.3 147
//