ACCESSION: MSBNK-RIKEN-PR309449
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: Annotation level-1

CH$NAME: Petunidin-3-O-beta-glucoside
CH$COMPOUND_CLASS: Anthocyanidin O-glycosides
CH$FORMULA: C₂₂H₂₃O₁₂⁺
CH$EXACT_MASS: 479.414
CH$SMILES: COC1=CC(=CC(O)=C1O)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(O)=CC(O)=C2
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.38
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 477.1033

PK$SPLASH: splash10-004i-0174900000-6bfc47525fe4f51a9e51
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  56.7613 19.0 16
  77.06313 23.0 20
  150.02684 20.0 17
  150.99805 32.0 27
  152.00337 18.0 15
  154.0406 18.0 15
  165.01355 24.0 20
  175.67754 46.0 39
  178.98874 28.0 24
  181.0179 39.0 33
  189.00525 27.0 23
  226.0186 30.0 25
  227.0266 20.0 17
  242.02898 18.0 15
  243.01367 26.0 22
  243.02959 77.0 65
  243.0426 40.0 34
  257.03189 33.0 28
  257.0452 83.0 70
  270.01349 46.0 39
  271.01266 41.0 35
  271.02536 169.0 143
  272.01831 143.0 121
  285.03857 169.0 143
  285.05591 46.0 39
  286.04593 20.0 17
  287.03955 20.0 17
  299.01889 65.0 55
  299.05768 18.0 15
  300.02731 18.0 15
  314.03732 158.0 134
  314.04767 334.0 283
  314.61136 22.0 19
  315.05405 71.0 60
  317.05554 28.0 24
  415.70773 18.0 15
  450.11334 19.0 16
  469.88553 20.0 17
  477.10159 1177.0 999
//