ACCESSION: MSBNK-Washington_State_Univ-BML00761
RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE 40 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 1.137

CH$NAME: Biochanin A
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.068473
CH$SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
CH$LINK: CAS 491-80-5
CH$LINK: CHEMSPIDER 4444068
CH$LINK: PUBCHEM CID:5280373
CH$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1022394

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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 8.401
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 213
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0758
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0j4l-0960000000-bd77196c14caea302ea1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  103.0506 38 94
  111.0103 31 77
  115.0557 29 72
  118.0391 164 408
  121.0296 20 50
  123.0433 71 176
  124.0146 193 480
  127.0556 31 77
  130.0401 63 157
  131.0468 41 102
  133.064 33 82
  141.0678 39 97
  144.058 33 82
  152.006 45 112
  152.0131 87 216
  153.0188 140 348
  158.0363 116 288
  158.077 44 109
  168.0586 31 77
  169.0664 24 60
  171.0395 32 80
  185.0616 69 171
  186.0664 33 82
  196.047 23 57
  196.0565 20 50
  197.0559 89 221
  213.0529 402 999
  214.0628 42 104
  216.0345 22 55
  225.0492 49 122
  229.0827 40 99
  241.0473 152 378
  242.0554 107 266
  253.0447 76 189
  269.0412 200 497
  270.0551 32 80
//