ACCESSION: MSBNK-RIKEN-PR040245
RECORD_TITLE: Ideain; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H+H2O]-
DATE: 2016.01.19 (Created 2008.04.25, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Cyanidin-3-O-galactoside
CH$NAME: (2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CH$NAME: Ideain
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₁H₂₁O₁₁⁺
CH$EXACT_MASS: 449.10839
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1
CH$LINK: CAS 27661-36-5
CH$LINK: KEGG C08647
CH$LINK: PUBCHEM CID:441699
CH$LINK: INCHIKEY RKWHWFONKJEUEF-WVXKDWSHSA-O
CH$LINK: COMPTOX DTXSID80950312

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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 465.1
MS$FOCUSED_ION: ION_TYPE [M-2H+H2O]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0170-0982400000-096c82f5e6fc50eb3a1f
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  101.0241 179.3 31
  109.0297 328.9 57
  121.0293 173.7 30
  125.0244 1124 195
  137.0246 363.2 63
  138.0319 786.1 136
  148.0163 216.7 37
  149.0242 1622 282
  164.0112 311.6 54
  165.0191 346.5 60
  166.0272 1498 260
  167.0346 551.3 95
  174.0320 221.4 38
  175.0398 1010 175
  176.0123 298.2 51
  192.0061 421.2 73
  193.0141 176 30
  198.0314 202.3 35
  199.0399 1075 187
  201.0198 237.9 41
  213.0552 181.6 31
  217.0509 915.2 159
  241.0510 2187 380
  243.0303 482 83
  285.0406 5737 999
  286.0441 423.2 73
  303.0510 210.5 36
  329.0880 2066 359
  339.0721 565.1 98
  355.0669 420.7 73
  465.1033 5071 883
  466.1077 469.7 81
//