ACCESSION: MSBNK-Fiocruz-FIO00036
RECORD_TITLE: Coumarin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB013_Coumarin_pos_40eV_CB000008.txt

CH$NAME: Coumarin
CH$COMPOUND_CLASS: Natural Product; Phenylpropanoid
CH$FORMULA: C₉H₆O₂
CH$EXACT_MASS: 146.03678
CH$SMILES: O=C(C=1)Oc(c2)c(ccc2)C1
CH$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$LINK: KEGG C05851
CH$LINK: KNAPSACK C00002460
CH$LINK: NIKKAJI J3.218B
CH$LINK: PUBCHEM 8144
CH$LINK: INCHIKEY ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7020348

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 91.054100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9300000000-3f95abb339f5c1aea790
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  77.037300 170.000000 30
  91.054100 5755.000000 999
  92.057300 631.000000 110
  95.048900 230.000000 40
  101.038500 134.000000 23
  102.046100 200.000000 35
  103.054400 829.000000 144
  105.044800 1215.000000 211
  129.044800 401.000000 70
  147.044200 209.000000 36
//