ACCESSION: MSBNK-RIKEN-PR306770
RECORD_TITLE: Petunidin-3-O-beta-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$NAME: Petunidin-3-O-beta-glucoside
CH$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 4.38115
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$SPLASH: splash10-03kl-0094000000-c209c235c69e921843f4
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  91.00363 22.0 22
  149.02661 18.0 18
  151.00165 49.0 49
  162.03406 26.0 26
  185.03058 43.0 43
  215.04182 29.0 29
  225.82466 24.0 24
  242.00981 21.0 21
  242.02242 42.0 42
  242.03281 26.0 26
  243.02814 663.0 662
  244.03169 153.0 153
  249.06337 17.0 17
  256.03336 20.0 20
  257.04654 134.0 134
  257.05783 79.0 79
  258.04996 41.0 41
  261.03159 25.0 25
  270.01376 19.0 19
  271.02304 564.0 563
  272.02567 36.0 36
  274.05811 26.0 26
  285.03406 336.0 336
  286.04749 183.0 183
  287.03903 29.0 29
  287.04904 20.0 20
  299.01303 94.0 94
  299.02646 18.0 18
  300.02316 58.0 58
  300.05164 26.0 26
  301.03 19.0 19
  313.03772 17.0 17
  313.9516 26.0 26
  314.04398 1000.0 999
  315.04526 59.0 59
  315.06097 42.0 42
  316.04459 72.0 72
  319.46136 17.0 17
  342.04092 24.0 24
  354.9342 19.0 19
  371.58633 26.0 26
  419.03906 24.0 24
  477.1174 38.0 38
//