Delphinidin-3-O-beta-glucopyranoside; MS2; Q-Tof; [M-2H]-

2008.7.29 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT212170
RECORD_TITLE Delphinidin-3-O-beta-glucopyranoside; MS2; Q-Tof; [M-2H]-
DATE 2008.7.29
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 Delphinidin-3-O-beta-glucopyranoside
CH$ NAME Dp 3-Glc
CH$ NAME Myrtillin
CH$ NAME Delphinidin-3-glucoside
CH$ NAME (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CH$ COMPOUND_CLASS CLASS1 Flavonoid
CH$ COMPOUND_CLASS CLASS2 Anthocyanin
CH$ COMPOUND_CLASS CLASS3 Delphinidin glycoside
CH$ FORMULA C21H21O12
CH$ EXACT_MASS 465.38
CH$ LINK CAS 6906-38-3
CH$ SMILES C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O
CH$ IUPAC InChI=1/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1/fC21H21O12/h23-27H/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 463.08767
PK$ NUM_PEAK 9
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
125.0252
34
160
147.0079
19.35
91
227.0337
19.28
90
255.0306
23.22
109
271.0269
39.74
187
299.0197
28.84
135
300.0284
212.2
999
301.0357
98.8
465
463.0877
157.5
741

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