ACCESSION: MSBNK-Fiocruz-FIO00035
RECORD_TITLE: Coumarin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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$FOCUSED_ION: BASE_PEAK 91.054200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f6x-8900000000-6e9532ad6b20b76b3d4b
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  77.037700 190.000000 17
  91.054200 11503.000000 999
  92.057700 1346.000000 117
  95.049200 415.000000 36
  102.046200 231.000000 20
  103.054300 7453.000000 647
  104.057300 645.000000 56
  105.044800 1630.000000 142
  119.049000 191.000000 17
  129.045100 260.000000 23
  147.044300 4222.000000 367
  148.047600 423.000000 37
//