ACCESSION: MSBNK-Fiocruz-FIO00010
RECORD_TITLE: Apigenin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.02.26)
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_pos_50eV_CB000005.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 POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 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$FOCUSED_ION: BASE_PEAK 153.018700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0900000000-30ebb05b6bde04f3e31b
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  91.054300 3072.000000 110
  97.028700 610.000000 22
  111.007800 726.000000 26
  115.054500 1286.000000 46
  119.049400 8798.000000 315
  120.052700 778.000000 28
  121.028700 4704.000000 168
  122.032400 326.000000 12
  125.023600 589.000000 21
  131.049500 713.000000 25
  135.008000 525.000000 19
  141.070100 2135.000000 76
  145.028800 7369.000000 263
  146.032200 741.000000 26
  152.061900 328.000000 12
  153.018700 27941.000000 999
  154.022000 1807.000000 65
  155.049600 1613.000000 58
  157.064900 354.000000 13
  163.039100 1362.000000 49
  168.057000 1022.000000 37
  169.064700 1241.000000 44
  171.029200 688.000000 25
  179.050100 335.000000 12
  187.039200 431.000000 15
  197.060000 1161.000000 42
  225.054600 363.000000 13
  229.049800 410.000000 15
  242.057600 460.000000 16
  243.065300 1105.000000 40
  253.049700 490.000000 18
  271.060700 3937.000000 141
  272.064100 570.000000 20
//