ACCESSION: MSBNK-RIKEN-PR311137
RECORD_TITLE: Delphinidin 3-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: Annotation level-1

CH$NAME: Delphinidin 3-glucoside
CH$COMPOUND_CLASS: Anthocyanidin O-glycosides
CH$FORMULA: C₂₁H₂₁O₁₂⁺
CH$EXACT_MASS: 465.387
CH$SMILES: OC=2C=C(O)C=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(=[O+]C=3(C=2))C4=CC(O)=C(O)C(O)=C4
CH$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 2.61
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 465.1022

PK$SPLASH: splash10-0udi-0009300000-281b9dbb74406f6e2892
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  121.02763 17.0 2
  137.02885 18.0 3
  149.01776 18.0 3
  150.02718 18.0 3
  165.01573 29.0 4
  173.02457 17.0 2
  186.97339 18.0 3
  191.03706 18.0 3
  219.06306 18.0 3
  229.05019 37.0 5
  245.0481 20.0 3
  247.06245 17.0 2
  247.07117 18.0 3
  257.04602 86.0 12
  267.04181 26.0 4
  274.61218 23.0 3
  301.0249 24.0 3
  301.04111 41.0 6
  302.04568 20.0 3
  302.14789 18.0 3
  302.99323 18.0 3
  303.00851 23.0 3
  303.02118 76.0 11
  303.0509 6903.0 999
  303.09442 28.0 4
  303.12241 17.0 2
  303.80688 17.0 2
  304.05472 931.0 135
  305.04559 37.0 5
  305.06137 128.0 19
  305.07056 50.0 7
  305.62961 21.0 3
  306.05411 25.0 4
  355.93823 47.0 7
  425.99524 18.0 3
  464.10574 21.0 3
  464.98752 24.0 3
  465.02335 20.0 3
  465.05396 23.0 3
  465.10504 2690.0 389
  465.21625 18.0 3
//