ACCESSION: MSBNK-Fiocruz-FIO00012
RECORD_TITLE: Apigenin; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
DATE: 2016.01.19 (Created 2013.04.05)
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] CB002_Apigenin_neg_20eV_000005.txt

CH$NAME: Apigenin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.05282
CH$SMILES: Oc(c3)ccc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
CH$LINK: CAS 520-36-5
CH$LINK: CHEBI 18388
CH$LINK: KEGG C01477
CH$LINK: KNAPSACK C00003817
CH$LINK: NIKKAJI J6.601J
CH$LINK: PUBCHEM 4649
CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022391

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 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$FOCUSED_ION: BASE_PEAK 269.045500
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0090000000-0c659ac43b543480168b
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  149.023800 449.000000 12
  151.003100 517.000000 13
  225.055600 436.000000 11
  269.045500 38444.000000 999
  270.049000 6076.000000 158
  271.051600 947.000000 25
//