ACCESSION: MSBNK-CASMI_2016-SM817901
RECORD_TITLE: Cumarin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8179

CH$NAME: Cumarin
CH$NAME: Coumarin
CH$NAME: chromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₆O₂
CH$EXACT_MASS: 146.03678
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.095 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 147.0438
MS$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 2.3.1

PK$SPLASH: splash10-0002-0900000000-0ac49ca1676aa2241ed9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 -0.27
  91.0542 C7H7+ 1 91.0542 -0.59
  95.0491 C6H7O+ 1 95.0491 -0.53
  102.0464 C8H6+ 1 102.0464 0.13
  103.0542 C8H7+ 1 103.0542 -0.54
  105.0446 C6H5N2+ 1 105.0447 -1.06
  119.0492 C8H7O+ 1 119.0491 0.23
  147.0439 C9H7O2+ 1 147.0441 -0.88
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  77.0386 114069.8 1
  91.0542 4807781 83
  95.0491 222711.5 3
  102.0464 87555.2 1
  103.0542 15356255 266
  105.0446 65592.4 1
  119.0492 208139.3 3
  147.0439 57492340 999
//