ACCESSION: MSBNK-RIKEN-PR305628
RECORD_TITLE: Malvidin-3-O-glucoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Malvidin-3-O-glucoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₃H₂₅O₁₂⁺
CH$EXACT_MASS: 493.441
CH$SMILES: COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1
CH$IUPAC: InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1
CH$LINK: INCHIKEY PXUQTDZNOHRWLI-UHFFFAOYSA-O

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.213417
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 491.11895121576

PK$SPLASH: splash10-00di-0390000000-9ed8545d6121aab30b0b
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  122.4198 57.0 57
  141.037 80.0 80
  144.01923 57.0 57
  145.73773 100.0 100
  148.01393 60.0 60
  152.05948 57.0 57
  153.02728 57.0 57
  158.03152 94.0 94
  159.0085 97.0 97
  183.04153 51.0 51
  185.01859 60.0 60
  185.03036 54.0 54
  186.03175 228.0 228
  198.03281 128.0 128
  199.04703 103.0 103
  211.03696 77.0 77
  214.02061 194.0 194
  214.03052 74.0 74
  214.03859 51.0 51
  226.03114 214.0 214
  227.02522 57.0 57
  238.02058 100.0 100
  242.0264 276.0 276
  243.00674 51.0 51
  243.0242 51.0 51
  243.04094 71.0 71
  244.04164 71.0 71
  253.02 68.0 68
  254.00989 63.0 63
  254.02165 108.0 108
  270.01733 365.0 365
  271.02164 1000.0 999
  272.02518 83.0 83
  282.01178 162.0 162
  285.03287 71.0 71
  297.9985 57.0 57
  300.01828 66.0 66
  313.03192 51.0 51
  315.05499 71.0 71
//