MassBank Record: TY000250



 Saponarin; LC-ESI-ITTOF; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$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 //