ACCESSION: MSBNK-NaToxAq-NA003726
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-00di-8900000000-232316dec0fea82f3cad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.85
  68.9971 C3HO2+ 1 68.9971 -0.43
  77.0386 C6H5+ 1 77.0386 -0.18
  79.0542 C6H7+ 1 79.0542 -0.06
  89.0387 C7H5+ 1 89.0386 1.46
  91.0542 C7H7+ 1 91.0542 -0.04
  92.0257 C6H4O+ 1 92.0257 0.78
  93.0335 C6H5O+ 1 93.0335 -0.06
  95.0491 C6H7O+ 1 95.0491 0
  107.0492 C7H7O+ 1 107.0491 0.71
  111.0441 C6H7O2+ 1 111.0441 0.8
  119.0492 C8H7O+ 1 119.0491 0.22
  121.0284 C7H5O2+ 1 121.0284 0.05
  163.0389 C9H7O3+ 1 163.039 -0.23
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0385 35780.7 163
  68.9971 34140.6 155
  77.0386 16389.3 74
  79.0542 11032.3 50
  89.0387 3838.9 17
  91.0542 72830.2 331
  92.0257 1409.7 6
  93.0335 26481.5 120
  95.0491 28399.9 129
  107.0492 3607.8 16
  111.0441 3385.5 15
  119.0492 2988.4 13
  121.0284 219240 999
  163.0389 22492.3 102
//