ACCESSION: MSBNK-Fiocruz-FIO00509
RECORD_TITLE: 3,4-Dihydrocoumarin; 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] CB236_3
COMMENT: 4-Dihydrocoumarin_pos_30eV_CB000080.txt

CH$NAME: 3,4-Dihydrocoumarin
CH$COMPOUND_CLASS: Natural Product; Phenylpropanoid
CH$FORMULA: C₉H₈O₂
CH$EXACT_MASS: 148.05243
CH$SMILES: O=C(C1)Oc(c2)c(ccc2)C1
CH$IUPAC: InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
CH$LINK: CAS 119-84-6
CH$LINK: CHEBI 16151
CH$LINK: KEGG C02274
CH$LINK: NIKKAJI J36.832F
CH$LINK: PUBCHEM 5334
CH$LINK: INCHIKEY VMUXSMXIQBNMGZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2020474

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$FOCUSED_ION: BASE_PEAK 107.049300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-c86ad9f3b77d06e78084
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  77.037800 109.000000 50
  79.054400 137.000000 63
  95.049300 133.000000 61
  103.054300 605.000000 278
  105.044800 537.000000 246
  107.049300 2177.000000 999
  108.052700 229.000000 105
  121.064800 373.000000 171
//