ACCESSION: MSBNK-RIKEN-PR307676
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$SPLASH: splash10-0540-0096000500-fc7581cb1aebd05841a4
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  109.03012 11.0 11
  111.08427 11.0 11
  111.22849 13.0 13
  147.9933 11.0 11
  149.02655 11.0 11
  163.00247 10.0 10
  212.04202 10.0 10
  217.04549 11.0 11
  219.11447 11.0 11
  269.04352 11.0 11
  283.01505 12.0 12
  283.03131 32.0 32
  283.93854 13.0 13
  284.03262 1000.0 999
  285.04095 191.0 191
  295.0239 16.0 16
  297.03537 10.0 10
  309.03119 38.0 38
  309.04456 76.0 76
  310.04257 12.0 12
  311.05679 42.0 42
  312.05954 11.0 11
  326.48981 12.0 12
  339.04996 673.0 672
  340.04694 36.0 36
  340.06073 73.0 73
  341.06171 16.0 16
  351.05411 13.0 13
  352.05881 11.0 11
  370.70847 11.0 11
  447.08716 11.0 11
  467.21579 20.0 20
  469.16638 13.0 13
  472.80905 12.0 12
  489.09637 11.0 11
  489.11276 11.0 11
  491.11575 12.0 12
  518.14856 13.0 13
  527.0722 10.0 10
  575.11969 13.0 13
  575.14087 21.0 21
  576.12329 15.0 15
  576.15326 13.0 13
  645.17365 12.0 12
  660.02258 10.0 10
  755.20392 841.0 840
//