ACCESSION: MSBNK-NaToxAq-NA003724
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-00di-5900000000-664abc3dfe0f2d6f4687
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.85
  68.9971 C3HO2+ 1 68.9971 -0.32
  77.0386 C6H5+ 1 77.0386 -0.08
  79.0542 C6H7+ 1 79.0542 0.04
  89.0385 C7H5+ 1 89.0386 -0.42
  91.0542 C7H7+ 1 91.0542 -0.04
  93.0335 C6H5O+ 1 93.0335 0.1
  95.0491 C6H7O+ 1 95.0491 -0.16
  107.0491 C7H7O+ 1 107.0491 -0.57
  111.0441 C6H7O2+ 1 111.0441 0.39
  119.0491 C8H7O+ 1 119.0491 -0.23
  121.0284 C7H5O2+ 1 121.0284 -0.01
  145.0284 C9H5O2+ 1 145.0284 -0.07
  163.039 C9H7O3+ 1 163.039 0.05
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0385 22373.7 70
  68.9971 35527 111
  77.0386 12202.2 38
  79.0542 13686.1 43
  89.0385 2104.5 6
  91.0542 94327.9 297
  93.0335 25123.9 79
  95.0491 40147.8 126
  107.0491 4502.3 14
  111.0441 3197.3 10
  119.0491 6857.8 21
  121.0284 317020.2 999
  145.0284 1266.5 3
  163.039 69023.5 217
//