ACCESSION: MSBNK-Fiocruz-FIO00013
RECORD_TITLE: Apigenin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
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_30eV_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 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$FOCUSED_ION: BASE_PEAK 269.045500
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0690000000-e19eed49b8311d9cd339
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  107.014000 704.000000 49
  117.034500 3835.000000 267
  118.037700 317.000000 22
  121.029300 231.000000 16
  149.024400 2581.000000 180
  150.027600 278.000000 19
  151.003700 4644.000000 324
  152.007100 283.000000 20
  159.045100 762.000000 53
  169.013900 193.000000 13
  181.065800 498.000000 35
  183.045300 521.000000 36
  197.060500 259.000000 18
  201.055700 776.000000 54
  224.047900 162.000000 11
  225.056000 1752.000000 122
  226.059300 211.000000 15
  227.034900 969.000000 68
  241.051300 160.000000 11
  269.045500 14323.000000 999
  270.048700 2315.000000 161
  271.051200 298.000000 21
//