ACCESSION: MSBNK-RIKEN-PR306909
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$SPLASH: splash10-0a4i-0390000000-4a36a74743e9fe046608
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  118.02744 41.0 41
  120.01839 86.0 86
  121.02579 66.0 66
  133.16476 37.0 37
  136.01094 43.0 43
  147.00049 37.0 37
  147.0107 187.0 187
  147.04033 37.0 37
  148.01273 129.0 129
  148.02228 43.0 43
  150.02177 82.0 82
  157.03041 97.0 97
  158.03819 51.0 51
  168.06136 37.0 37
  170.03845 55.0 55
  172.04994 53.0 53
  182.02705 47.0 47
  183.04488 138.0 138
  185.04532 37.0 37
  189.04164 60.0 60
  195.04332 47.0 47
  196.0509 109.0 109
  199.03197 47.0 47
  199.04163 150.0 150
  200.04388 298.0 298
  200.05905 74.0 74
  211.03261 51.0 51
  211.04413 43.0 43
  212.03636 107.0 107
  212.0455 290.0 290
  213.00713 94.0 94
  213.02101 55.0 55
  213.03979 39.0 39
  213.05161 41.0 41
  214.01497 62.0 62
  214.02261 70.0 70
  223.0405 97.0 97
  224.04362 43.0 43
  226.03035 97.0 97
  227.03142 343.0 343
  228.03049 41.0 41
  228.0378 37.0 37
  229.037 64.0 64
  237.052 37.0 37
  239.02299 80.0 80
  239.03812 43.0 43
  240.03247 129.0 129
  240.04713 82.0 82
  250.0215 68.0 68
  255.02637 1000.0 999
  256.03525 351.0 351
  256.05173 47.0 47
  262.03018 55.0 55
  266.01663 45.0 45
  283.01895 203.0 203
  283.03223 234.0 234
  284.02444 148.0 148
  284.03354 158.0 158
  285.02301 55.0 55
  285.04068 164.0 164
  286.02637 86.0 86
  297.05356 49.0 49
//