ACCESSION: MSBNK-RIKEN-PR305579
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$SPLASH: splash10-006x-0190000000-9f3b8f581bdc57a1e3bf
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  115.0283 75.0 75
  119.01432 113.0 113
  154.03473 84.0 84
  154.04509 92.0 92
  175.04456 75.0 75
  185.02211 113.0 113
  186.02882 192.0 192
  198.03128 264.0 264
  214.01974 255.0 255
  214.03206 180.0 180
  215.02786 79.0 79
  216.03023 88.0 88
  217.06952 84.0 84
  226.01695 84.0 84
  226.02666 477.0 477
  226.03639 167.0 167
  227.03889 126.0 126
  228.05077 88.0 88
  230.04753 113.0 113
  241.01685 75.0 75
  241.1331 75.0 75
  242.01729 795.0 794
  242.02795 414.0 414
  243.03041 548.0 547
  252.00575 100.0 100
  253.01166 88.0 88
  254.02052 289.0 289
  255.01826 234.0 234
  255.03258 84.0 84
  257.03854 117.0 117
  258.03464 79.0 79
  270.01459 1000.0 999
  271.01105 176.0 176
  271.02814 364.0 364
  272.02524 84.0 84
  281.99695 100.0 100
  283.01495 151.0 151
  285.02902 130.0 130
  286.02649 92.0 92
  300.02402 117.0 117
  313.03854 238.0 238
  314.03946 138.0 138
//