ACCESSION: MSBNK-RIKEN-PR306783
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$SPLASH: splash10-01t9-0095700000-db2bb2f00ed473042a3a
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  150.99222 19.0 19
  150.99782 26.0 26
  164.00174 26.0 26
  193.01988 32.0 32
  201.04651 18.0 18
  218.06523 15.0 15
  227.04285 31.0 31
  235.01422 15.0 15
  242.02422 15.0 15
  243.02132 97.0 97
  243.02951 169.0 169
  244.03593 31.0 31
  257.04135 39.0 39
  257.05289 123.0 123
  265.72696 22.0 22
  270.02301 15.0 15
  271.02341 255.0 255
  271.04047 37.0 37
  272.02283 36.0 36
  273.05423 15.0 15
  285.04218 172.0 172
  285.05075 55.0 55
  286.04196 66.0 66
  287.04739 15.0 15
  299.02231 28.0 28
  314.03915 509.0 508
  315.04648 162.0 162
  316.04678 15.0 15
  316.07193 18.0 18
  327.01938 15.0 15
  340.84625 16.0 16
  353.03271 16.0 16
  357.07233 26.0 26
  364.10223 43.0 43
  388.06985 23.0 23
  477.10043 1000.0 999
//