ACCESSION: MSBNK-RIKEN-PR307797
RECORD_TITLE: Petunidin 3-galactoside; 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$NAME: Petunidin 3-galactoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₂H₂₃O₁₂⁺
CH$EXACT_MASS: 479.414
CH$SMILES: COC1=CC(=CC(O)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1
CH$IUPAC: InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1
CH$LINK: INCHIKEY CCQDWIRWKWIUKK-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 2.9038
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 477.10330111576

PK$SPLASH: splash10-00dl-0490000000-5311841c598dde803749
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  95.01232 98.0 98
  133.99826 98.0 98
  171.0392 120.0 120
  174.03464 174.0 174
  176.04425 109.0 109
  185.01993 424.0 424
  187.04817 152.0 152
  187.05518 114.0 114
  189.0159 114.0 114
  195.04384 98.0 98
  198.03217 120.0 120
  199.03821 337.0 337
  202.01758 109.0 109
  211.04221 103.0 103
  214.02179 98.0 98
  215.01488 114.0 114
  215.03273 201.0 201
  216.04025 98.0 98
  225.01495 114.0 114
  227.02568 120.0 120
  228.04173 114.0 114
  238.02934 98.0 98
  243.02344 565.0 564
  243.03371 168.0 168
  244.02882 168.0 168
  252.00653 109.0 109
  253.01004 103.0 103
  253.02126 98.0 98
  258.00543 103.0 103
  271.01044 98.0 98
  271.02707 1000.0 999
  271.45947 179.0 179
  281.00296 109.0 109
  295.01727 98.0 98
  298.01364 98.0 98
  299.01248 103.0 103
//