ACCESSION: MSBNK-RIKEN-PR040247
RECORD_TITLE: Ideain; 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$NAME: Cyanidin-3-O-galactoside
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-014m-0950000000-b95724097dd0841523e6
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  59.0454 143.8 35
  71.0523 272.1 67
  89.0408 278.1 68
  101.0661 406.4 100
  109.0450 336.4 83
  113.0318 174.5 43
  121.0761 183 45
  123.1006 168.5 41
  124.1250 128.6 31
  125.0621 2059 509
  125.9522 290.6 71
  137.0406 293.1 72
  138.0471 876 216
  138.9896 195.4 48
  148.0559 258 63
  149.0562 3092 765
  149.9342 547.7 135
  150.8915 211.4 52
  155.0556 128.4 31
  161.0734 266 65
  162.8729 138.7 34
  164.0606 577.5 142
  165.0365 990.2 245
  166.0561 4036 999
  167.0170 1624 401
  167.9100 366.5 90
  168.9288 205.6 50
  169.8801 142.8 35
  171.0620 221 54
  173.1323 141.8 35
  174.1005 229.1 56
  175.0699 1515 374
  176.0199 944 233
  177.0154 393.7 97
  177.9738 141.8 35
  179.0042 206.9 51
  185.0433 163.1 40
  191.0257 212.6 52
  192.0335 1027 254
  192.9844 420 103
  195.0049 133.8 33
  197.0708 338.2 83
  198.0037 436.8 108
  199.0694 2216 548
  200.0024 432.1 106
  201.0292 550.1 136
  201.9611 159 39
  209.0795 159 39
  213.0605 473.9 117
  213.9934 167.1 41
  215.0639 357 88
  216.0588 248.6 61
  217.0717 2128 526
  217.9891 475.9 117
  219.1014 243.5 60
  223.0720 191.9 47
  226.0851 201.3 49
  238.9987 138.7 34
  240.0110 232.4 57
  241.0745 3276 810
  241.9994 1011 250
  243.0399 1248 308
  243.9520 330.3 81
  257.0619 333.3 82
  285.0568 1921 475
  285.9933 425.6 105
  329.1029 657.1 162
  330.0237 160.1 39
//