ACCESSION: MSBNK-RIKEN-PR310534
RECORD_TITLE: Cyanidin 3-(2G-glucosylrutinoside); 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$NAME: Cyanidin 3-(2G-glucosylrutinoside)
CH$COMPOUND_CLASS: Anthocyanidin O-glycosides
CH$FORMULA: C₃₃H₄₁O₂₀⁺
CH$EXACT_MASS: 757.671
CH$SMILES: CC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1
CH$LINK: INCHIKEY MSUVUDCULKNUJL-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 2.75
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 757.21802

PK$SPLASH: splash10-052r-0090000700-649433fe673bb8fb8567
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  84.54633 17.0 1
  157.25208 20.0 1
  167.04135 20.0 1
  170.79817 19.0 1
  185.74548 20.0 1
  203.0834 19.0 1
  211.5661 33.0 2
  236.99364 27.0 2
  244.09044 20.0 1
  273.10321 20.0 1
  286.05634 17.0 1
  286.98666 92.0 7
  287.02213 41.0 3
  287.05594 12627.0 918
  287.09064 50.0 4
  288.06088 2576.0 187
  289.01926 22.0 2
  289.0528 109.0 8
  289.06561 131.0 10
  289.43381 17.0 1
  289.65982 17.0 1
  290.09164 17.0 1
  299.34125 17.0 1
  326.77649 36.0 3
  335.67206 23.0 2
  370.06189 30.0 2
  375.70773 24.0 2
  377.2384 28.0 2
  387.59946 18.0 1
  400.46329 21.0 2
  405.36441 24.0 2
  411.31918 17.0 1
  414.88513 36.0 3
  420.34906 21.0 2
  433.11414 37.0 3
  436.64764 23.0 2
  445.34503 19.0 1
  447.23868 34.0 2
  448.95007 27.0 2
  449.12241 23.0 2
  450.09955 17.0 1
  451.07242 17.0 1
  451.83023 22.0 2
  454.9317 20.0 1
  456.55246 25.0 2
  460.862 20.0 1
  467.08978 34.0 2
  486.39093 22.0 2
  488.93381 18.0 1
  519.50842 24.0 2
  530.39014 19.0 1
  539.14868 25.0 2
  545.5293 20.0 1
  547.08661 26.0 2
  569.49335 22.0 2
  605.26038 23.0 2
  611.14825 35.0 3
  611.16333 105.0 8
  611.18134 25.0 2
  612.1604 72.0 5
  735.11267 17.0 1
  755.23541 33.0 2
  757.11902 43.0 3
  757.15314 153.0 11
  757.22162 13747.0 999
  757.29645 35.0 3
  757.38824 17.0 1
//