ACCESSION: MSBNK-RIKEN-PR310533
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: Annotation level-1

CH$NAME: Cyanidin-3-O-sambubioside-5-O-glucoside
CH$COMPOUND_CLASS: Anthocyanidin 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 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 2.49
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 743.20237

PK$SPLASH: splash10-000f-0070210900-ed93d19a349eccfe6d70
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  148.12633 19.0 4
  195.58537 30.0 6
  217.36276 19.0 4
  286.64798 20.0 4
  287.01303 154.0 29
  287.05521 3409.0 648
  287.11072 19.0 4
  288.01962 23.0 4
  288.04181 129.0 25
  288.06485 557.0 106
  288.94803 28.0 5
  289.01733 29.0 6
  289.06375 192.0 36
  289.08029 46.0 9
  324.87625 23.0 4
  329.05856 18.0 3
  368.59692 21.0 4
  408.12466 21.0 4
  434.22433 28.0 5
  448.10712 33.0 6
  449.05557 65.0 12
  449.08517 152.0 29
  449.11179 917.0 174
  449.15964 17.0 3
  449.51953 19.0 4
  450.06671 23.0 4
  450.11295 300.0 57
  451.10437 27.0 5
  451.12598 22.0 4
  452.12958 27.0 5
  493.1853 17.0 3
  581.10089 17.0 3
  581.15033 321.0 61
  581.16547 202.0 38
  581.5965 24.0 5
  582.10742 21.0 4
  582.14807 46.0 9
  582.16681 70.0 13
  583.13843 45.0 9
  583.98865 29.0 6
  742.19073 29.0 6
  742.7431 18.0 3
  742.91833 18.0 3
  743.05072 40.0 8
  743.11157 40.0 8
  743.20612 5257.0 999
//