ACCESSION: MSBNK-Washington_State_Univ-BML00454
RECORD_TITLE: Apigenin; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.058

CH$NAME: Apigenin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.052823
CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
CH$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: CHEMSPIDER 4444100
CH$LINK: PUBCHEM CID:5280443
CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022391

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.806
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 269
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0455
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0290000000-32e8793c17b364eee127
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  107.0133 516 20
  117.0344 2318 88
  149.0237 2057 78
  151.0026 2524 96
  159.0438 297 11
  181.0667 481 18
  183.043 322 12
  197.0625 143 5
  201.0539 616 23
  224.0456 225 9
  225.0536 1319 50
  227.0363 648 25
  269.0451 26391 999
//