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MassBank Record: BML00230

Formononetin; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00230
RECORD_TITLE: Formononetin; 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 1.061

CH$NAME: Formononetin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H12O4
CH$EXACT_MASS: 268.073559
CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O
CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
CH$LINK: CAS 485-72-3
CH$LINK: CHEMSPIDER 4444070
CH$LINK: PUBCHEM CID:5280378
CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4022311

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 7.823
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 223
MS$FOCUSED_ION: PRECURSOR_M/Z 267.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0fl1-0970000000-c5c59bf872295bb5bd11
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  104.0248 839 197
  104.0591 27 6
  104.094 30 7
  104.5412 24 6
  116.0289 79 19
  117.0347 46 11
  132.0204 2392 562
  132.0428 55 13
  132.0715 60 14
  132.1281 29 7
  132.1931 32 8
  135.0078 1192 280
  135.0469 48 11
  145.0209 22 5
  151.0639 28 7
  166.0367 25 6
  167.0499 562 132
  167.0874 31 7
  168.0519 44 10
  173.0192 25 6
  179.0477 83 19
  180.0554 195 46
  180.0649 89 21
  194.0446 52 12
  195.0446 4241 996
  195.0791 182 43
  195.092 59 14
  195.1412 45 11
  195.1697 55 13
  195.2156 51 12
  195.5705 31 7
  195.9134 27 6
  196.06 66 16
  197.3577 36 8
  208.0509 700 164
  208.0694 100 23
  210.0409 31 7
  211.2934 25 6
  223.0395 4253 999
  223.0834 187 44
  223.113 74 17
  223.1491 33 8
  223.1811 51 12
  223.2176 24 6
  223.2828 22 5
  223.7367 25 6
  223.8679 22 5
  224.0501 399 94
  224.0968 38 9
  225.5641 31 7
  246.4378 24 6
  250.0279 47 11
  251.0342 2384 560
  251.0737 67 16
  251.1009 55 13
  251.1767 27 6
  251.3217 28 7
  251.4557 28 7
  251.5265 23 5
  251.5717 23 5
  252.0428 591 139
  252.0862 38 9
//

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