ACCESSION: MSBNK-RIKEN-PR305938
RECORD_TITLE: Cyanidin-3-O-rutinoside; 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$NAME: Cyanidin-3-O-rutinoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₇H₃₁O₁₅⁺
CH$EXACT_MASS: 595.53
CH$SMILES: CC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1
CH$LINK: INCHIKEY USNPULRDBDVJAO-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 2.942033
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 593.15064521576

PK$SPLASH: splash10-001r-0190000000-7afaab285202d61aa2d6
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  106.4423 11.0 11
  125.02502 95.0 95
  125.03353 14.0 14
  146.99947 11.0 11
  147.01428 19.0 19
  148.01865 11.0 11
  161.02026 12.0 12
  173.06085 13.0 13
  176.01033 12.0 12
  177.01878 37.0 37
  182.94719 11.0 11
  189.02621 10.0 10
  189.06308 16.0 16
  190.02531 11.0 11
  197.05859 12.0 12
  197.06758 20.0 20
  201.01805 31.0 31
  213.05348 27.0 27
  227.0341 18.0 18
  231.01595 14.0 14
  240.04677 15.0 15
  243.03497 14.0 14
  243.05115 12.0 12
  256.04504 12.0 12
  259.04926 13.0 13
  266.01526 12.0 12
  267.01944 15.0 15
  272.06607 11.0 11
  276.64975 14.0 14
  281.04785 15.0 15
  283.02542 18.0 18
  284.03265 1000.0 999
  285.03809 564.0 563
  286.0379 96.0 96
  287.03299 11.0 11
  287.05365 25.0 25
  288.05341 10.0 10
  299.05185 36.0 36
  299.06644 43.0 43
  300.06305 26.0 26
  309.03635 10.0 10
  345.06546 12.0 12
  473.31781 11.0 11
  593.11761 10.0 10
//