ACCESSION: MSBNK-RIKEN-PR306797
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$SPLASH: splash10-03kl-0094000000-e70fd700b65ffd9fd518
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  125.01984 24.0 24
  151.0034 153.0 153
  153.01886 33.0 33
  162.02603 36.0 36
  178.9995 22.0 22
  190.99721 33.0 33
  225.1508 21.0 21
  227.02841 33.0 33
  243.0282 517.0 516
  244.02454 52.0 52
  254.02512 31.0 31
  257.04453 168.0 168
  269.04178 30.0 30
  270.01242 31.0 31
  270.05072 25.0 25
  271.02423 749.0 748
  271.05594 22.0 22
  272.02838 153.0 153
  273.03442 30.0 30
  285.03903 487.0 487
  285.07126 35.0 35
  286.04593 260.0 260
  286.05533 135.0 135
  287.04224 47.0 47
  287.05743 44.0 44
  288.0463 31.0 31
  289.07611 37.0 37
  298.00717 21.0 21
  299.0141 96.0 96
  299.03122 53.0 53
  300.02402 57.0 57
  300.03723 42.0 42
  314.04214 1000.0 999
  315.04221 122.0 122
  315.05222 68.0 68
  316.04965 29.0 29
  317.06049 39.0 39
  326.04865 23.0 23
  343.96286 26.0 26
  357.0665 36.0 36
//