ACCESSION: MSBNK-RIKEN-PR305994
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$SPLASH: splash10-001r-0090000000-feb99ed9761de3a6f286
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  125.02427 24.0 24
  125.03171 19.0 19
  147.00883 19.0 19
  147.0473 11.0 11
  162.02654 9.0 9
  175.00899 26.0 26
  177.01831 21.0 21
  189.05833 11.0 11
  191.03339 16.0 16
  201.01508 10.0 10
  201.02333 20.0 20
  211.03928 15.0 15
  212.05447 11.0 11
  213.06508 14.0 14
  214.06155 28.0 28
  217.04601 11.0 11
  229.05338 10.0 10
  233.00278 12.0 12
  239.06258 10.0 10
  240.04761 11.0 11
  241.04945 24.0 24
  242.01945 11.0 11
  242.05473 10.0 10
  243.01814 11.0 11
  253.04951 9.0 9
  255.03342 12.0 12
  256.03635 9.0 9
  257.04794 38.0 38
  267.02695 11.0 11
  269.03992 11.0 11
  283.02176 40.0 40
  283.03552 15.0 15
  283.06433 13.0 13
  284.03091 1000.0 999
  284.2207 10.0 10
  285.03836 727.0 726
  285.25565 9.0 9
  286.03159 70.0 70
  286.04742 94.0 94
  286.07483 11.0 11
  287.03391 33.0 33
  289.069 13.0 13
  296.03781 9.0 9
  298.04028 12.0 12
  299.04205 10.0 10
  299.05444 39.0 39
  299.0687 10.0 10
  300.06415 16.0 16
  327.04321 12.0 12
  327.0567 10.0 10
  467.12802 10.0 10
  593.13959 11.0 11
//