ACCESSION: MSBNK-RIKEN-PR040160
RECORD_TITLE: Callistephin; LC-ESI-QTOF; MS2; CE:30 V; [M-2H+H2O]-
DATE: 2016.01.19 (Created 2008.02.14, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: pelargonidin-3-O-glucoside
CH$NAME: pelargonidin 3-O-beta-D-glucopyranoside
CH$NAME: Callistephin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₁H₂₁O₁₀⁺
CH$EXACT_MASS: 433.11347
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)ccc(O)c2
CH$IUPAC: InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1
CH$LINK: CAS 18466-51-8
CH$LINK: KEGG C12137
CH$LINK: KNAPSACK C00006630
CH$LINK: PUBCHEM CID:443648
CH$LINK: INCHIKEY ABVCUBUIXWJYSE-GQUPQBGVSA-O
CH$LINK: COMPTOX DTXSID00939866

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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 449.1
MS$FOCUSED_ION: ION_TYPE [M-2H+H2O]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-014m-0920000000-539bb10f15958a629204
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  92.0462 53.67 41
  93.0520 204.9 157
  97.0543 42.53 32
  107.0407 42.53 32
  117.1146 56.71 43
  120.0568 174.8 134
  121.0482 166.4 128
  123.0038 64.81 49
  125.0490 55.7 42
  137.0604 334.6 257
  138.0050 78.99 60
  139.0670 57.72 44
  147.0517 69.87 53
  148.0710 81.01 62
  149.0601 1296 999
  149.9156 182.3 140
  150.9223 63.8 49
  159.0937 70.89 54
  160.0359 54.68 42
  163.0071 68.86 53
  164.0285 318.7 245
  165.0435 1011 779
  165.9564 266.3 205
  167.0256 207.8 160
  168.0028 65.82 50
  168.9840 41.52 32
  171.1103 39.49 30
  173.0949 69.87 53
  177.0089 41.52 32
  183.0053 54.68 42
  192.0390 546.6 421
  193.0152 538.8 415
  193.9110 103.3 79
  194.8885 40.51 31
  197.0046 55.7 42
  199.0589 68.86 53
  201.0768 189.4 145
  201.9413 52.66 40
  202.9503 41.52 32
  219.1162 69.87 53
  224.1080 41.52 32
  225.1132 147.2 113
  226.9492 46.58 35
  241.0336 58.73 45
  243.0986 53.67 41
  268.0354 49.62 38
  269.0670 839.1 646
  269.9722 178.2 137
  270.8754 41.52 32
  287.0907 47.59 36
//