ACCESSION: MSBNK-RIKEN-PR305945
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$SPLASH: splash10-0a59-0490000000-57937011b1b43258c21d
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  100.0771 45.0 45
  104.02716 54.0 54
  109.03295 70.0 70
  110.03434 52.0 52
  119.00658 47.0 47
  120.01902 63.0 63
  123.03548 47.0 47
  125.02414 196.0 196
  129.02711 41.0 41
  147.00099 108.0 108
  147.01045 88.0 88
  147.04788 97.0 97
  148.00999 164.0 164
  148.02104 131.0 131
  149.02267 101.0 101
  150.02849 52.0 52
  157.07382 86.0 86
  167.04562 128.0 128
  168.05721 45.0 45
  171.04071 45.0 45
  175.0417 63.0 63
  177.01802 122.0 122
  177.04329 45.0 45
  180.04865 43.0 43
  183.0376 56.0 56
  184.05177 59.0 59
  186.03143 99.0 99
  187.03291 56.0 56
  188.05136 99.0 99
  188.05626 209.0 209
  189.05699 59.0 59
  195.05409 41.0 41
  199.04158 153.0 153
  200.04605 36.0 36
  200.05367 65.0 65
  201.00848 54.0 54
  202.02898 88.0 88
  203.99817 47.0 47
  210.02782 41.0 41
  211.02206 54.0 54
  211.03766 241.0 241
  212.03761 50.0 50
  213.02281 86.0 86
  213.04935 106.0 106
  214.0282 68.0 68
  215.03677 52.0 52
  216.02728 54.0 54
  217.05655 50.0 50
  223.04211 50.0 50
  224.04578 47.0 47
  227.03532 259.0 259
  229.05096 50.0 50
  230.05521 104.0 104
  239.02629 252.0 252
  239.03955 191.0 191
  240.0323 45.0 45
  240.04491 74.0 74
  242.02298 115.0 115
  244.15517 41.0 41
  255.02762 1000.0 999
  255.05467 126.0 126
  256.03854 403.0 403
  257.0405 45.0 45
  267.02713 68.0 68
  268.04105 63.0 63
  283.02039 270.0 270
  283.03128 160.0 160
  284.02805 462.0 462
  284.03693 144.0 144
  285.03796 128.0 128
  286.04495 56.0 56
  592.90735 41.0 41
//