ACCESSION: MSBNK-RIKEN-PR307678
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$SPLASH: splash10-001i-0090000000-ec311d5cd3ebe1539627
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  66.43137 5.0 5
  89.02268 10.0 10
  108.0193 13.0 13
  121.0307 7.0 7
  125.02225 12.0 12
  127.92245 7.0 7
  147.00146 7.0 7
  147.01143 6.0 6
  148.01706 32.0 32
  149.01561 5.0 5
  150.01819 7.0 7
  164.00441 5.0 5
  166.02261 6.0 6
  170.03679 5.0 5
  173.0161 5.0 5
  177.01419 5.0 5
  177.07785 9.0 9
  180.61951 6.0 6
  184.03847 6.0 6
  186.06407 7.0 7
  187.04478 6.0 6
  189.02052 7.0 7
  199.03946 16.0 16
  200.00464 7.0 7
  200.01306 7.0 7
  200.05049 6.0 6
  211.03908 6.0 6
  214.03186 5.0 5
  216.0511 6.0 6
  224.03571 10.0 10
  227.02541 5.0 5
  228.03166 6.0 6
  228.04477 11.0 11
  230.03058 10.0 10
  231.0271 7.0 7
  238.0177 5.0 5
  239.03397 6.0 6
  240.03784 33.0 33
  241.01834 5.0 5
  241.05809 7.0 7
  249.06059 6.0 6
  253.05106 7.0 7
  254.01671 6.0 6
  255.02281 33.0 33
  255.03679 24.0 24
  255.9724 6.0 6
  256.0354 42.0 42
  256.05313 13.0 13
  256.25131 5.0 5
  257.04077 12.0 12
  257.54895 5.0 5
  258.03958 12.0 12
  263.07278 5.0 5
  265.05417 6.0 6
  267.02859 6.0 6
  267.07474 5.0 5
  275.0285 5.0 5
  281.04572 6.0 6
  281.16156 5.0 5
  283.02396 84.0 84
  283.03915 11.0 11
  283.89664 7.0 7
  284.03156 1000.0 999
  285.03513 203.0 203
  286.02591 7.0 7
  286.04297 9.0 9
  286.05222 13.0 13
  287.03571 7.0 7
  293.05231 7.0 7
  297.04956 6.0 6
  299.05853 6.0 6
  305.06064 6.0 6
  309.05203 13.0 13
  310.03836 5.0 5
  311.04272 12.0 12
  311.05612 24.0 24
  323.05115 6.0 6
  334.02298 5.0 5
  339.03845 7.0 7
  339.05499 15.0 15
//