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MassBank Record: PR306742

Petunidin-3-O-beta-glucoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR306742
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-SA NC
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$SPLASH: splash10-03dr-0096000000-532a2a01cf86f4759269
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  107.01409 26.0 26
  175.00522 23.0 23
  200.05508 27.0 27
  202.01991 26.0 26
  229.02156 20.0 20
  242.01682 25.0 25
  242.04819 25.0 25
  243.02531 233.0 233
  243.03529 66.0 66
  244.03102 29.0 29
  244.27827 32.0 32
  257.04062 153.0 153
  270.00534 29.0 29
  270.02121 22.0 22
  271.02414 445.0 445
  272.02432 26.0 26
  272.03864 23.0 23
  273.02805 41.0 41
  285.04114 554.0 553
  285.1922 20.0 20
  285.45795 26.0 26
  285.65887 26.0 26
  286.04129 99.0 99
  286.05481 92.0 92
  286.47974 22.0 22
  299.0062 52.0 52
  299.02493 129.0 129
  300.01807 27.0 27
  300.02954 38.0 38
  300.04233 105.0 105
  301.02853 26.0 26
  314.04147 1000.0 999
  314.06116 65.0 65
  314.93732 26.0 26
  315.04285 178.0 178
  315.06235 45.0 45
  316.03964 22.0 22
  316.05505 25.0 25
  357.06421 26.0 26
//

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