ACCESSION: MSBNK-BS-BS003485
RECORD_TITLE: Formononetin-7-O-glucoside (Ononin); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.19)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Formononetin-7-O-glucoside (Ononin)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₂H₂₂O₉
CH$EXACT_MASS: 430.1264
CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CH$IUPAC: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
CH$LINK: CAS 486-62-4
CH$LINK: COMPTOX DTXSID70964089
CH$LINK: INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-N
CH$LINK: PUBCHEM CID:442813

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8771-1505.17
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 489 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-016r-0090800010-1996b10d5781241e4de9
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  112.9856 13 13
  116.9283 10 10
  252.0419 20 20
  267.0658 999 999
  268.0688 130 130
  269.0715 14 14
  429.1176 10 10
  475.1240 877 877
  476.1273 188 188
  477.1295 30 30
  543.1119 20 20
  697.1946 31 31
  698.1975 11 11
  859.2474 94 94
  860.2507 41 41
  861.2543 11 11
  905.2521 85 85
  906.2549 37 37
  1289.3777 33 33
  1290.3805 23 23
  1335.3832 11 11
//