ACCESSION: MSBNK-RIKEN-PR306894
RECORD_TITLE: Cyanidine-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$NAME: Cyanidine-3-O-sambubioside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₆H₂₉O₁₅⁺
CH$EXACT_MASS: 581.503
CH$SMILES: OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O
CH$IUPAC: InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1
CH$LINK: INCHIKEY ZPPQIOUITZSYAO-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 2.87875
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 579.13499521576

PK$SPLASH: splash10-001i-0090000000-66b26307e7b93e4bda2f
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  147.00529 18.0 18
  148.01741 8.0 8
  163.00392 10.0 10
  176.0036 9.0 9
  197.06458 7.0 7
  211.04269 7.0 7
  225.02094 8.0 8
  228.84648 6.0 6
  229.01782 7.0 7
  240.03162 8.0 8
  240.04243 7.0 7
  255.02563 7.0 7
  255.03661 8.0 8
  256.0246 11.0 11
  256.03439 8.0 8
  256.05386 6.0 6
  257.04074 10.0 10
  265.04587 6.0 6
  268.0264 9.0 9
  269.04922 7.0 7
  272.0654 10.0 10
  283.02277 60.0 60
  284.03107 1000.0 999
  284.07791 6.0 6
  285.03741 296.0 296
  295.06671 8.0 8
  299.07483 12.0 12
  309.04022 22.0 22
  311.05762 6.0 6
  312.03574 6.0 6
  324.05237 6.0 6
  327.04541 7.0 7
  339.04517 6.0 6
  351.05002 15.0 15
  351.06607 6.0 6
  352.04288 6.0 6
  379.19958 7.0 7
  459.0737 6.0 6
//