ACCESSION: MSBNK-RIKEN-PR306933
RECORD_TITLE: Cyanidin-3-O-sambubioside-5-O-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: registered in RIKEN PlaSMA

CH$NAME: Cyanidin-3-O-sambubioside-5-O-glucoside
CH$COMPOUND_CLASS: Anthocyanidin-5-O-glycosides
CH$FORMULA: C₃₂H₃₉O₂₀⁺
CH$EXACT_MASS: 743.644
CH$SMILES: OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37)/p+1
CH$LINK: INCHIKEY OLBLWNPOURNBCY-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 2.486433
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 741.18781861576

PK$SPLASH: splash10-002b-0056950000-58756691ed15b2b52c69
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  281.0351 46.0 46
  283.02359 162.0 162
  284.02722 223.0 223
  284.04776 121.0 121
  285.04099 112.0 112
  286.04309 94.0 94
  308.76025 38.0 38
  309.03412 135.0 135
  309.04791 60.0 60
  310.04547 96.0 96
  326.03458 50.0 50
  327.04669 40.0 40
  339.04126 110.0 110
  339.05533 81.0 81
  340.05612 104.0 104
  351.04016 42.0 42
  351.05597 119.0 119
  351.07483 52.0 52
  390.51068 54.0 54
  446.05991 60.0 60
  446.0889 1000.0 999
  447.08725 135.0 135
  447.1011 65.0 65
  448.09433 56.0 56
  525.3858 50.0 50
  579.11536 144.0 144
  579.13361 519.0 518
  580.11884 71.0 71
  580.17279 50.0 50
//