ACCESSION: MSBNK-Univ_Toyama-TY000251
RECORD_TITLE: Saponarin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.26, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Saponarin
CH$NAME: 6-beta-D-Glucopyranosyl-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: 6-C-Glucosyl-7-O-glucosylapigenin
CH$NAME: 7-O-Glucosylisovitexin
CH$NAME: Isovitexin 7-glucoside
CH$NAME: Isovitexin 7-beta-D-glucopyranoside
CH$NAME: Isovitexin 7-beta-D-glucoside
CH$NAME: Petrocomoside
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.15847
CH$SMILES: O([C@@H]5CO)[C@H]([C@@H]([C@H]([C@@H]5O)O)O)Oc(c1)c([C@H](O4)[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O)c(c(C2=O)c(OC(c(c3)ccc(O)c3)=C2)1)O
CH$IUPAC: InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
CH$LINK: CAS 20310-89-8
CH$LINK: INCHIKEY HGUVPEBGCAVWID-KETMJRJWSA-N
CH$LINK: COMPTOX DTXSID10174201

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.355783 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 593.158400

PK$SPLASH: splash10-0006-0000090100-a49c4ced75c6ad5ff07a
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  311.052200 6762.000000 6
  420.186800 8429.000000 8
  431.110900 46179.000000 42
  489.023300 3530.000000 3
  581.722600 3530.000000 3
  593.158400 1100842.000000 999
  593.369000 14887.000000 14
  593.579700 22033.000000 20
  593.907500 14827.000000 13
  594.165200 338095.000000 307
  594.586900 9575.000000 9
  594.868100 6463.000000 6
  595.149400 87969.000000 80
  596.157900 14887.000000 14
  656.136300 6762.000000 6
  675.152400 6762.000000 6
  707.134400 196722.000000 179
  707.696700 5565.000000 5
  708.156900 60005.000000 54
  709.154600 8429.000000 8
  832.230200 3530.000000 3
  867.782600 3530.000000 3
  890.233500 13361.000000 12
  890.749700 14887.000000 14
  891.725100 3530.000000 3
  998.663300 3530.000000 3
  1052.765100 3530.000000 3
  1187.298800 9955.000000 9
  1188.325500 5198.000000 5
  1210.056100 3530.000000 3
  1461.057100 3530.000000 3
  1788.700300 3530.000000 3
  1849.812600 3530.000000 3
//