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MassBank Record: MSBNK-RIKEN-PR307629

Delphinidin 3-galactoside; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR307629
RECORD_TITLE: Delphinidin 3-galactoside; 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$NAME: Delphinidin 3-galactoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C21H21O12+
CH$EXACT_MASS: 465.387
CH$SMILES: OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1
CH$LINK: INCHIKEY XENHPQQLDPAYIJ-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 2.634633
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 463.08765101576

PK$SPLASH: splash10-0udi-0239000000-bd5a0f932c155b3b13ab
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  124.00673 30.0 30
  125.02325 87.0 87
  137.49042 23.0 23
  147.00235 20.0 20
  148.0139 36.0 36
  158.29669 35.0 35
  163.00172 78.0 78
  172.0519 19.0 19
  177.01347 23.0 23
  187.03456 19.0 19
  188.05005 19.0 19
  195.04639 19.0 19
  200.0499 19.0 19
  201.01666 26.0 26
  204.04468 19.0 19
  213.01167 27.0 27
  216.0374 20.0 20
  226.02475 19.0 19
  229.04205 19.0 19
  240.03952 19.0 19
  243.04379 23.0 23
  256.01779 23.0 23
  257.03317 21.0 21
  259.02878 24.0 24
  272.02573 114.0 114
  272.0354 65.0 65
  285.04233 21.0 21
  299.02045 41.0 41
  300.02478 1000.0 999
  300.06042 20.0 20
  301.01483 19.0 19
  301.03177 189.0 189
  301.04431 80.0 80
  301.98352 21.0 21
  302.0372 68.0 68
  302.04807 19.0 19
//

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