ACCESSION: MSBNK-RIKEN-PR305952
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$SPLASH: splash10-0006-0090080000-9dbc117aa742449719ff
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  125.02002 27.0 27
  149.01677 17.0 17
  155.18193 13.0 13
  175.0419 10.0 10
  183.04871 10.0 10
  189.05957 27.0 27
  200.16386 13.0 13
  202.03055 10.0 10
  210.02493 11.0 11
  211.03749 20.0 20
  212.05432 11.0 11
  217.06113 14.0 14
  229.04623 14.0 14
  239.02693 15.0 15
  239.06662 12.0 12
  240.04079 11.0 11
  241.05016 10.0 10
  242.05206 9.0 9
  255.01283 9.0 9
  270.05319 12.0 12
  271.05887 15.0 15
  281.0538 10.0 10
  283.02481 60.0 60
  284.03156 486.0 486
  285.03873 284.0 284
  286.03329 28.0 28
  286.04703 30.0 30
  287.0351 22.0 22
  288.03705 13.0 13
  297.03778 12.0 12
  297.05917 10.0 10
  299.05753 20.0 20
  327.03412 27.0 27
  327.06003 22.0 22
  340.05191 10.0 10
  340.06451 12.0 12
  355.16846 12.0 12
  374.21255 9.0 9
  467.12326 10.0 10
  491.70804 13.0 13
  592.117 10.0 10
  592.14386 19.0 19
  593.10559 14.0 14
  593.15131 1000.0 999
  593.27142 10.0 10
//