ACCESSION: MSBNK-BGC_Munich-RP015113
RECORD_TITLE: Apigenin; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 151

CH$NAME: Apigenin
CH$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.0528
CH$SMILES: Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
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$LINK: LIPIDMAPS LMPK12110005
CH$LINK: PUBCHEM CID:5280443
CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4444100
CH$LINK: COMPTOX DTXSID6022391

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.949 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 269.0455
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0455
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-014i-9410000000-1aa3afa5e3d4a6663cba
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  63.0239 2144 228
  63.9952 40 4
  65.0032 9384 999
  67.0191 102 10
  77.0392 96 10
  79.0188 94 10
  81.0342 246 26
  83.0141 1336 142
  89.0397 84 8
  93.0349 176 18
  95.0505 28 2
  105.035 238 25
  107.0137 800 85
  108.0172 110 11
  117.0349 3632 386
  118.0385 282 30
  121.0296 166 17
  149.0251 488 51
  151.0048 800 85
  155.0502 40 4
  157.0652 36 3
  159.0457 176 18
  161.0241 52 5
  181.0646 90 9
  183.0442 70 7
  186.0284 28 2
  196.0529 42 4
  197.0609 76 8
  201.057 64 6
  213.0532 36 3
  223.0407 30 3
  224.0468 52 5
  225.0565 204 21
  227.035 408 43
  269.0461 886 94
//