ACCESSION: MSBNK-RIKEN-PR303102
RECORD_TITLE: Delphinidin-3-O-sambubioside; 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$NAME: Delphinidin-3-O-sambubioside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₆H₂₉O₁₆⁺
CH$EXACT_MASS: 597.502
CH$SMILES: OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1/t14-,17-,19+,20-,21+,22-,24-,25+,26-/m1/s1
CH$LINK: INCHIKEY TWYYVOVDSNRIJM-AFAGGVQESA-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 2.65285
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 597.1444627

PK$SPLASH: splash10-0udi-0119000000-0ca911ceff2c58ec3bf0
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  85.02773 7.0 7
  135.00911 9.0 9
  136.98584 8.0 8
  139.03 11.0 11
  139.04158 7.0 7
  145.06458 13.0 13
  150.0276 18.0 18
  152.99597 9.0 9
  153.02646 14.0 14
  161.05936 16.0 16
  163.04419 7.0 7
  165.03072 8.0 8
  171.05156 8.0 8
  173.02641 6.0 6
  176.99759 20.0 20
  183.02945 10.0 10
  185.05319 11.0 11
  187.04086 11.0 11
  199.82182 8.0 8
  202.05472 13.0 13
  205.04382 18.0 18
  213.05208 17.0 17
  217.0446 16.0 16
  228.05141 8.0 8
  229.0331 10.0 10
  229.05077 16.0 16
  229.06349 13.0 13
  230.05823 17.0 17
  233.04333 9.0 9
  239.64682 6.0 6
  245.05917 23.0 23
  256.95825 9.0 9
  257.04303 32.0 32
  257.05078 19.0 19
  259.05273 16.0 16
  261.00583 9.0 9
  263.41931 9.0 9
  285.05688 8.0 8
  302.7691 9.0 9
  303.01309 22.0 22
  303.04736 1000.0 999
  304.04205 39.0 39
  304.05646 214.0 214
  305.05338 8.0 8
  305.06857 6.0 6
  310.73798 7.0 7
  343.07401 10.0 10
//