ACCESSION: MSBNK-RIKEN-PR040253
RECORD_TITLE: Cyanidin-3-glucoside; LC-ESI-QTOF; MS2; CE:30 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$NAME: Cyanidin-3-glucoside
CH$NAME: (2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₁H₂₁O₁₁⁺
CH$EXACT_MASS: 449.10839
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(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 7084-24-4
CH$LINK: KEGG C08604
CH$LINK: PUBCHEM CID:441667
CH$LINK: INCHIKEY RKWHWFONKJEUEF-GQUPQBGVSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-014i-0940000000-688e280b84a3b096281c
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  71.0257 153.1 56
  81.0759 84.97 31
  89.0464 149.3 55
  101.0599 212.6 78
  108.0822 98.58 36
  109.0787 242.4 89
  113.0987 115.3 42
  121.0640 107.2 39
  123.0206 139.4 51
  124.0200 86.08 31
  125.0618 1460 541
  125.9135 203.5 75
  126.8857 81.01 30
  135.9927 99.55 36
  137.0809 250.6 92
  138.0487 629.1 233
  138.9259 139.7 51
  145.1229 82.03 30
  146.9734 84.05 31
  148.0830 171.7 63
  149.0546 1722 638
  149.9443 324.4 120
  151.0536 144.8 53
  161.0462 249.7 92
  164.0556 375.8 139
  165.0456 867 321
  166.0466 2696 999
  167.0327 1673 619
  167.8925 281.5 104
  168.8932 170.1 63
  169.8742 104.3 38
  171.0267 140.8 52
  172.9254 102.6 38
  173.9747 153.3 56
  175.0711 1059 392
  176.0331 734.5 272
  177.0045 263.8 97
  177.9419 101.3 37
  178.9977 118.8 44
  185.0524 124.7 46
  187.0369 83.84 31
  189.0810 104.3 38
  191.0674 118.5 43
  192.0153 513.6 190
  193.0049 424 157
  193.8737 87.09 32
  194.7682 87.09 32
  197.0753 217.8 80
  198.0376 337.4 125
  199.0727 1627 602
  200.0131 410.2 151
  201.0293 442.4 163
  201.9467 123.9 45
  202.9089 83.04 30
  209.0897 100.3 37
  210.9637 84.35 31
  211.9205 84.78 31
  213.0756 346.6 128
  214.0372 113.4 42
  215.0321 215.3 79
  216.0333 189 70
  217.0687 1528 566
  217.9711 335 124
  218.9535 140.8 52
  223.0376 147.6 54
  226.0452 147.4 54
  238.9897 96.2 35
  240.0119 174.1 64
  241.0715 2263 838
  242.0126 673.4 249
  243.0264 802.5 297
  243.9312 197.5 73
  244.8930 85.06 31
  257.0613 202 74
  285.0582 1255 465
  285.9874 283 104
  286.8959 89.11 33
  329.0988 515.2 190
  330.0419 134.2 49
//