ACCESSION: MSBNK-RIKEN-PR100364
RECORD_TITLE: Sissotrin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Sissotrin
CH$NAME: Sissostrin
CH$NAME: Biochanin-alpha-7-Glucoside
CH$NAME: astroside
CH$COMPOUND_CLASS: Glucosides
CH$FORMULA: C₂₂H₂₂O₁₀
CH$EXACT_MASS: 446.12130
CH$SMILES: COc(c4)ccc(c4)C(=C3)C(=O)c(c(O)2)c(O3)cc(c2)O[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)1
CH$IUPAC: InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
CH$LINK: CAS 5928-26-7
CH$LINK: CHEMSPIDER 4444343
CH$LINK: KEGG C05376
CH$LINK: KNAPSACK C00010112
CH$LINK: PUBCHEM CID:5280781
CH$LINK: INCHIKEY LFEUICHQZGNOHD-RECXWPGBSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 447.12909
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f7a-6940000000-98bb928eef0b0ad6f74c
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  79.0282 2.37 148
  90.5178 3.751 235
  90.5362 2.185 137
  98.5224 2.646 166
  99.5246 11.21 701
  100.5191 8.066 505
  105.0848 4.918 308
  111.0335 5.236 328
  112.0327 2.132 133
  167.0941 5.848 366
  193.1125 2.63 165
  235.1256 15.97 999
  447.1291 2.261 141
//