cyanidin-3,5-di-O-glucoside chloride; MS2; Q-Tof; [M-2H]-

2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT208340
RECORD_TITLE cyanidin-3,5-di-O-glucoside chloride; MS2; Q-Tof; [M-2H]-
DATE 2008.7.28
AUTHORS Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
COPYRIGHT Copyright(C) 2009 Plant Science Center, RIKEN
COMMENTS Build 1 2009/06/24
COMMENTS Acquisition and generation of the data is financially supported in part by CREST/JST.
STRUCTURE_FILE_NAME N/A
CH$ NAME cyanidin-3,5-di-O-glucoside chloride
CH$ NAME Cynd-3-Glc-5-Glc
CH$ NAME Cyanin
CH$ NAME 2-(3,4-Dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium
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$ COMPOUND_CLASS CLASS1 Flavonoid
CH$ COMPOUND_CLASS CLASS2 Anthocyanin
CH$ COMPOUND_CLASS CLASS3 Cyanidin glycoside
CH$ FORMULA C27H31O16
CH$ EXACT_MASS 611.53
CH$ LINK CAS 2611-67-8
CH$ SMILES C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
CH$ IUPAC InChI=1/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/fC27H31O16/h30-32H/q+1
AC$ INSTRUMENT Q-Tof Premier, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE LC-Q-TOF/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION SOURCE_TEMPERATURE 120 C
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY Ramp 5-45 V
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE TOF
AC$ ANALYTICAL_CONDITION DATAFORMAT Continuum
AC$ ANALYTICAL_CONDITION SOLVENT CH3CN/H2O
AC$ ANALYTICAL_CONDITION MODE NEGATIVE
AC$ ANALYTICAL_CONDITION CAPILLARY_VOLTAGE 3.0 kV
AC$ ANALYTICAL_CONDITION SAMPLING_CONE 35.0 V
MS$ FOCUSED_ION ION_TYPE [M-2H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 609.14558
PK$ NUM_PEAK 10
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
125.0234
35.47
122
147.0094
30.83
106
227.0353
32.48
112
255.0302
53.52
185
283.0253
230.8
800
284.0337
106.4
368
285.0411
278.7
966
446.086
101.7
352
447.0934
288.2
999
609.1456
252.7
875

RIKEN Center for Sustainable Resource Science : Metabolomics Research Group, LC-MS Branch  |  Website policy  Creative Commons License   |   PRIMe