ACCESSION: MSBNK-Fiocruz-FIO00014
RECORD_TITLE: Apigenin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
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_40eV_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 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$FOCUSED_ION: BASE_PEAK 117.034400
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0910000000-57a56bfe2cce55357a11
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  105.035000 217.000000 24
  107.013900 1027.000000 112
  117.034400 9201.000000 999
  118.037800 866.000000 94
  121.029500 752.000000 82
  148.016100 123.000000 13
  149.024300 1543.000000 168
  150.027100 135.000000 15
  151.003600 2424.000000 263
  152.007400 193.000000 21
  157.065200 117.000000 13
  159.045100 738.000000 80
  169.065900 117.000000 13
  180.057800 138.000000 15
  181.065400 289.000000 31
  183.045200 424.000000 46
  185.024300 154.000000 17
  197.060400 124.000000 13
  201.056100 239.000000 26
  225.055900 421.000000 46
  227.034900 549.000000 60
  269.045400 1261.000000 137
  270.048700 218.000000 24
//