ACCESSION: MSBNK-Univ_Toyama-TY000250
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 POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 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 9.318333 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 595.176100

PK$SPLASH: splash10-0002-0000090000-58623886ad436d5827c9
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  248.385100 3465.000000 4
  251.301500 3465.000000 4
  258.172700 3465.000000 4
  271.052800 3465.000000 4
  283.064900 13002.000000 13
  284.068300 3465.000000 4
  295.056800 3465.000000 4
  297.355800 3465.000000 4
  301.146000 3465.000000 4
  313.068800 32572.000000 33
  314.072800 8304.000000 9
  315.778200 3465.000000 4
  321.421500 3465.000000 4
  337.061600 15292.000000 16
  367.059000 6637.000000 7
  379.086600 14702.000000 15
  397.089300 11476.000000 12
  398.085700 3465.000000 4
  415.098300 34128.000000 35
  416.097400 6637.000000 7
  433.106600 36419.000000 37
  475.117700 11476.000000 12
  483.448900 3465.000000 4
  493.644500 3465.000000 4
  495.525200 3465.000000 4
  499.125600 3465.000000 4
  509.657900 3465.000000 4
  517.957200 3465.000000 4
  577.167900 32940.000000 34
  578.161100 9808.000000 10
  595.176100 972450.000000 999
  595.598200 15373.000000 16
  595.879700 12099.000000 12
  596.161200 301464.000000 310
  596.607100 6637.000000 7
  596.912300 6637.000000 7
  597.170600 83870.000000 86
  597.875400 3465.000000 4
  598.180900 8304.000000 9
  617.132000 24935.000000 26
  618.135100 6637.000000 7
  633.134300 3465.000000 4
  645.209300 3465.000000 4
  725.893300 3465.000000 4
  816.153600 3465.000000 4
  1038.641900 3465.000000 4
  1157.737500 3465.000000 4
  1218.249000 3465.000000 4
  1527.691900 3465.000000 4
  1590.833900 3465.000000 4
  1719.876900 3465.000000 4
  1845.601800 3465.000000 4
  1918.515100 3465.000000 4
  1946.142200 3465.000000 4
  1947.923200 3465.000000 4
  1964.371900 3465.000000 4
//