ACCESSION: MSBNK-NaToxAq-NA003352
RECORD_TITLE: Coumarin; LC-ESI-ITFT; MS2; CE: 75%; 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 2337

CH$NAME: Coumarin
CH$NAME: chromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₆O₂
CH$EXACT_MASS: 146.0368
CH$SMILES: O=C1OC2=CC=CC=C2C=C1
CH$IUPAC: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
CH$LINK: CAS 91-64-5
CH$LINK: CHEBI 28794
CH$LINK: KEGG D07751
CH$LINK: PUBCHEM CID:323
CH$LINK: INCHIKEY ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13848793
CH$LINK: COMPTOX DTXSID7020348

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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 7.102 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 147.0441
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$SPLASH: splash10-0udm-5900000000-62d8aee40acc16889a9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 -0.03
  91.0542 C7H7+ 1 91.0542 0.03
  103.0542 C8H7+ 1 103.0542 -0.24
  119.0492 C8H7O+ 1 119.0491 0.49
  147.0441 C9H7O2+ 1 147.0441 0.2
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  77.0386 8738.1 53
  91.0542 161510.8 994
  103.0542 162303.9 999
  119.0492 2762.7 17
  147.0441 108312.4 666
//