ACCESSION: MSBNK-Fiocruz-FIO00501
RECORD_TITLE: Umbelliferone; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
DATE: 2016.01.19 (Created 2013.04.08)
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_neg_40eV_000039.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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 133.029500
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0089-3900000000-b06b1adaffe70bae6829
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  89.040100 840.000000 333
  90.043000 115.000000 46
  91.019100 256.000000 101
  95.050600 1077.000000 426
  105.035000 674.000000 267
  106.037800 137.000000 54
  117.034700 489.000000 194
  123.045200 1568.000000 621
  124.048500 156.000000 62
  133.029500 2523.000000 999
  134.032700 286.000000 113
  161.024800 706.000000 280
//