ACCESSION: MSBNK-RIKEN-PR305980
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$SPLASH: splash10-0006-0090070000-0d2c8a22401b76f0bf33
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  107.90282 13.0 13
  125.01966 11.0 11
  148.00778 12.0 12
  171.03442 10.0 10
  175.00168 10.0 10
  175.03683 13.0 13
  189.05176 10.0 10
  189.06522 15.0 15
  190.99345 9.0 9
  199.04393 9.0 9
  201.09297 10.0 10
  202.11746 9.0 9
  211.03369 10.0 10
  211.05006 10.0 10
  217.05345 10.0 10
  218.02513 19.0 19
  222.05875 14.0 14
  229.00972 14.0 14
  238.03064 13.0 13
  240.04332 10.0 10
  241.04733 10.0 10
  242.01498 12.0 12
  253.05556 14.0 14
  255.03429 26.0 26
  255.06175 15.0 15
  256.03888 21.0 21
  271.02386 10.0 10
  281.914 13.0 13
  283.01053 8.0 8
  283.02133 24.0 24
  284.03113 303.0 303
  285.03668 411.0 411
  286.02972 28.0 28
  286.04184 59.0 59
  287.03336 16.0 16
  287.04407 15.0 15
  298.03412 9.0 9
  299.04584 32.0 32
  299.05441 13.0 13
  299.07278 14.0 14
  318.31174 9.0 9
  327.04391 15.0 15
  327.05579 9.0 9
  339.03848 10.0 10
  356.87323 10.0 10
  380.4198 10.0 10
  581.88086 9.0 9
  593.14795 1000.0 999
  593.19647 21.0 21
//