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MassBank Record: PR040246

Ideain; LC-ESI-QTOF; MS2; CE:30 V; [M-2H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR040246
RECORD_TITLE: Ideain; LC-ESI-QTOF; MS2; CE:30 V; [M-2H]-
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$LINK: PUBCHEM CID:441699 SID:10840
CH$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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 447.1
MS$FOCUSED_ION: ION_TYPE [M-2H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-001i-0090000000-a98c476e0842377a0be6
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  125.0585 589.1 48
  147.0450 1316 107
  148.0194 700.1 57
  211.0533 520.4 42
  212.0716 780.2 63
  213.0372 367.6 30
  227.0310 505.8 41
  228.0201 402.4 32
  239.0330 976.3 79
  240.0601 1150 94
  241.0175 562 46
  255.0470 1626 133
  256.0452 1637 134
  257.0291 759.1 62
  283.0487 2137 174
  284.0476 12200 999
  285.0115 4286 350
  285.9327 1047 85
  286.8250 431.4 35
//

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