ACCESSION: MSBNK-Washington_State_Univ-BML00777
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 1.139

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 NEGATIVE
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 8.408
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 211
MS$FOCUSED_ION: PRECURSOR_M/Z 283.0612
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-02ti-0590000000-c899726b9c15324f3ce1
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  104.027 568 124
  104.0543 29 6
  105.0356 87 19
  107.0154 144 32
  112.6482 32 7
  117.0342 47 10
  117.3468 23 5
  127.0511 31 7
  128.0644 26 6
  130.0408 80 18
  132.021 2587 567
  132.0536 60 13
  132.0744 52 11
  132.1291 48 11
  134.0377 236 52
  135.0065 466 102
  141.032 24 5
  142.044 172 38
  143.0534 62 14
  147.0048 75 16
  151.0019 280 61
  151.0604 32 7
  152.0604 35 8
  153.0344 42 9
  154.0399 317 69
  155.0479 114 25
  156.0579 82 18
  158.0335 36 8
  166.0401 122 27
  167.0489 789 173
  167.087 26 6
  168.0573 50 11
  170.0397 116 25
  171.0452 95 21
  178.0408 63 14
  179.0495 170 37
  180.0563 150 33
  182.0372 133 29
  183.0434 589 129
  184.0521 489 107
  194.0368 88 19
  195.0447 1182 259
  195.0913 53 12
  196.0519 436 96
  197.0239 144 32
  198.0349 171 37
  199.0459 98 21
  200.0396 23 5
  207.0801 31 7
  210.0319 109 24
  211.0398 4560 999
  211.0857 167 37
  211.1319 48 11
  211.1746 55 12
  211.2794 25 5
  211.3926 25 5
  211.6107 25 5
  212.0479 320 70
  212.0913 34 7
  222.0298 37 8
  223.04 1163 255
  223.0859 40 9
  223.1134 23 5
  224.0486 323 71
  225.021 34 7
  226.0262 322 71
  239.0347 4513 989
  239.0812 197 43
  239.1408 36 8
  239.1793 43 9
  239.2208 25 5
  239.2711 23 5
  239.4677 23 5
  239.8219 23 5
  240.0166 27 6
  240.0424 681 149
  240.0905 30 7
  240.1063 46 10
  240.2566 26 6
  250.0245 69 15
  251.0388 73 16
  267.0297 4246 930
  267.0878 66 14
  267.1349 47 10
  267.1822 50 11
  267.2177 32 7
  267.2814 28 6
  267.3368 27 6
  267.3686 24 5
  267.5639 38 8
  268.0132 41 9
  268.036 1440 315
  268.0929 42 9
  268.1307 30 7
  268.2772 24 5
//