ACCESSION: MSBNK-RIKEN-PR307669
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: registered in RIKEN PlaSMA

CH$NAME: Cyanidin 3-(2G-glucosylrutinoside)
CH$COMPOUND_CLASS: Anthocyanidin-3-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 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 2.745867
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 755.20346861576

PK$SPLASH: splash10-0a5i-0095000700-61917edec5e4d4e4290f
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  125.02245 15.0 15
  146.0873 14.0 14
  164.00838 14.0 14
  202.02797 12.0 12
  215.72784 18.0 18
  283.02167 41.0 41
  284.03162 827.0 826
  285.03757 261.0 261
  286.03885 40.0 40
  295.03995 11.0 11
  309.02591 15.0 15
  309.0434 46.0 46
  309.46344 11.0 11
  310.05447 11.0 11
  311.48328 12.0 12
  322.0556 11.0 11
  322.07013 12.0 12
  327.04141 15.0 15
  330.75824 11.0 11
  339.05032 538.0 537
  340.05695 49.0 49
  341.06329 14.0 14
  351.04575 22.0 22
  352.06702 12.0 12
  411.06125 11.0 11
  411.08093 14.0 14
  489.0943 11.0 11
  489.1098 15.0 15
  490.11276 12.0 12
  541.66174 14.0 14
  575.13593 11.0 11
  575.16888 15.0 15
  594.14526 12.0 12
  595.19373 12.0 12
  604.04791 11.0 11
  671.065 11.0 11
  754.76111 12.0 12
  755.20209 1000.0 999
//