MassBank Record: PR100909



 Cyanidin-3-O-alpha-arabinopyranoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100909
RECORD_TITLE: Cyanidin-3-O-alpha-arabinopyranoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H]-
DATE: 2016.01.19 (2009.09.10, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Cyanidin-3-O-alpha-arabinopyranoside CH$NAME: Cy 3-Ara CH$COMPOUND_CLASS: Anthocyanidin CH$FORMULA: [C20H19O10]+ CH$EXACT_MASS: 419.09782 CH$SMILES: Oc(c4)c(O)cc(c4)c([o+1]1)c(OC(O3)C(O)C(O)C(O)C3)cc(c(O)2)c(cc(O)c2)1 CH$IUPAC: InChI=1S/C20H18O10/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24)/p+1/t14-,17-,18+,20-/m0/s1 CH$LINK: CAS 324533-66-6 CH$LINK: KNAPSACK C00006650 CH$LINK: INCHIKEY KUCVMQMKRICXJC-DEYWJSPQSA-O
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$MASS_SPECTROMETRY: DATE 2008.07.29 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD 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 CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
MS$FOCUSED_ION: DERIVATIVE_FORM C20H19O10.Cl MS$FOCUSED_ION: DERIVATIVE_MASS 454.81 MS$FOCUSED_ION: PRECURSOR_M/Z 417.08219 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
PK$SPLASH: splash10-001i-0190200000-30d23a002ee5615bcf51 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 125.0250 41.3 50 147.0085 83.8 102 148.0162 49.75 60 183.0464 42.33 51 211.0413 70.92 86 227.0353 71.4 87 239.0367 48.96 59 255.0306 134.5 163 256.0384 57.88 70 283.0255 87.17 106 284.0338 823 999 285.0412 201.7 245 417.0822 406.2 493 //