ACCESSION: MSBNK-Fiocruz-FIO00494
RECORD_TITLE: Umbelliferone; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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] CB220_Umbelliferone_pos_20eV_CB000077.txt

CH$NAME: Umbelliferone
CH$COMPOUND_CLASS: Natural Product; Phenylpropanoid
CH$FORMULA: C₉H₆O₃
CH$EXACT_MASS: 162.03169
CH$SMILES: O=C(C=2)Oc(c1)c(C2)ccc(O)1
CH$IUPAC: InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
CH$LINK: CAS 93-35-6
CH$LINK: CHEBI 27510
CH$LINK: KEGG C09315
CH$LINK: KNAPSACK C00002503
CH$LINK: NIKKAJI J4.673F
CH$LINK: PUBCHEM 11506
CH$LINK: INCHIKEY ORHBXUUXSCNDEV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5052626

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 20 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$FOCUSED_ION: BASE_PEAK 163.039200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-7ad4be1bdea9c1f976d7
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  91.054400 2327.000000 37
  107.049300 19778.000000 311
  108.052700 1598.000000 25
  119.049300 11071.000000 174
  120.052600 1029.000000 16
  135.044400 2505.000000 39
  163.039200 63440.000000 999
  164.042500 7052.000000 111
//