MassBank Record: MSBNK-RIKEN-PR040238
ACCESSION: MSBNK-RIKEN-PR040238
RECORD_TITLE: Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H]-
DATE: 2016.01.19 (Created 2008.04.25, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: Cyanidin-3, 5-di-O-glucoside
CH$NAME: Cyanin
CH$NAME: (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CH$NAME: Cyanidin-3,5-di-O-glucoside
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C27H31O16+
CH$EXACT_MASS: 611.16121
CH$SMILES: c(c(c([o+1]2)c(OC(O5)C(C(C(C5CO)O)O)O)cc(c3OC(O4)C(C(C(C4CO)O)O)O)c(cc(c3)O)2)1)c(O)c(O)cc1
CH$IUPAC: InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
CH$LINK: CAS
2611-67-8
CH$LINK: KEGG
C08639
CH$LINK: PUBCHEM
CID:441688
CH$LINK: INCHIKEY
RDFLLVCQYHQOBU-ZOTFFYTFSA-O
CH$LINK: COMPTOX
DTXSID70331611
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 609.2
MS$FOCUSED_ION: ION_TYPE [M-2H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-053b-0190504000-1bfb5251a3276b8ebdec
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
125.0236 221.2 120
147.0088 109.9 59
149.0235 50.2 27
163.0024 41.32 22
175.0413 37.85 20
199.0380 49.59 27
211.0423 48.28 26
227.0340 158.5 86
241.0506 64.5 35
255.0289 259.9 141
256.0369 57.89 31
257.0463 53.31 29
283.0242 874 476
284.0317 665.3 362
285.0398 1351 737
286.0438 72.94 39
299.0575 39.25 21
309.0384 44.29 24
446.0849 436.4 238
447.0919 1831 999
448.0941 80.32 43
609.1456 1727 942
610.1562 114.7 62
//