ACCESSION: MSBNK-RIKEN-PR306900
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$SPLASH: splash10-003r-0091040000-3348b148b33e86e04cc9
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  121.03423 19.0 19
  147.00764 36.0 36
  148.70799 15.0 15
  187.37816 13.0 13
  188.04785 26.0 26
  189.02812 12.0 12
  191.03017 15.0 15
  211.03972 14.0 14
  212.04323 10.0 10
  212.45432 11.0 11
  213.04741 12.0 12
  214.66742 13.0 13
  227.03717 22.0 22
  229.01086 10.0 10
  233.0367 17.0 17
  240.03932 23.0 23
  241.04372 17.0 17
  254.07892 13.0 13
  255.03174 50.0 50
  256.03836 12.0 12
  256.48645 23.0 23
  257.03958 16.0 16
  267.56415 12.0 12
  269.04303 16.0 16
  271.02368 10.0 10
  278.03632 14.0 14
  283.0242 80.0 80
  284.03091 1000.0 999
  285.03308 166.0 166
  285.04614 62.0 62
  286.02979 15.0 15
  286.04337 47.0 47
  289.13263 10.0 10
  290.45157 11.0 11
  309.03662 14.0 14
  311.05716 23.0 23
  311.22827 11.0 11
  328.99252 12.0 12
  339.04288 31.0 31
  339.05603 52.0 52
  340.04724 60.0 60
  340.05902 17.0 17
  344.80048 12.0 12
  351.05225 11.0 11
  421.11414 12.0 12
  429.07236 14.0 14
  429.10419 11.0 11
  430.06784 15.0 15
  431.09073 23.0 23
  514.271 10.0 10
  579.13318 769.0 768
  579.15338 162.0 162
//