ACCESSION: MSBNK-RIKEN-PR303717
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 POSITIVE
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 2.6148
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 465.102204

PK$SPLASH: splash10-0udi-0879000000-7cc8e61f6887fbbab84b
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  69.03196 6.0 6
  79.01749 19.0 19
  82.07831 7.0 7
  83.04782 8.0 8
  92.05253 9.0 9
  94.03704 6.0 6
  95.04084 7.0 7
  95.05174 9.0 9
  103.05814 16.0 16
  109.02711 12.0 12
  111.00394 7.0 7
  111.00966 6.0 6
  115.05458 9.0 9
  117.06486 11.0 11
  117.07598 7.0 7
  121.03001 7.0 7
  125.0179 18.0 18
  127.04964 24.0 24
  127.76224 7.0 7
  128.0636 14.0 14
  129.0701 7.0 7
  130.03648 18.0 18
  131.04184 6.0 6
  131.05064 6.0 6
  134.6006 6.0 6
  135.04424 19.0 19
  136.16544 6.0 6
  137.01814 14.0 14
  139.0421 17.0 17
  143.67818 11.0 11
  145.06995 15.0 15
  145.07399 6.0 6
  147.05017 13.0 13
  147.06743 8.0 8
  149.01672 8.0 8
  149.02516 41.0 41
  150.02707 23.0 23
  150.03479 32.0 32
  150.0453 6.0 6
  151.03699 16.0 16
  151.04463 8.0 8
  152.99466 11.0 11
  153.01782 128.0 128
  153.03023 6.0 6
  154.01453 8.0 8
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  155.04416 14.0 14
  155.05246 18.0 18
  156.05423 6.0 6
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  161.0451 10.0 10
  161.05939 25.0 25
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  165.01918 38.0 38
  167.04587 9.0 9
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  230.04213 9.0 9
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  248.07542 7.0 7
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  257.04706 166.0 166
  257.39536 6.0 6
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  259.03833 6.0 6
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  303.05106 1000.0 999
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//