ACCESSION: MSBNK-RIKEN-PR306001
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$SPLASH: splash10-0a4i-0490000000-6b7b3938881b5f475337
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  108.02339 83.0 83
  109.02413 132.0 132
  121.0309 50.0 50
  125.01814 59.0 59
  125.02489 48.0 48
  146.03264 72.0 72
  147.00433 116.0 116
  147.015 110.0 110
  148.01894 182.0 182
  149.02199 42.0 42
  149.02951 77.0 77
  159.04205 66.0 66
  160.02034 86.0 86
  163.00543 70.0 70
  167.05318 48.0 48
  171.03928 182.0 182
  171.04631 66.0 66
  173.02246 61.0 61
  175.03796 48.0 48
  176.00813 70.0 70
  177.01534 83.0 83
  177.02257 39.0 39
  182.03366 57.0 57
  183.04059 53.0 53
  184.05197 164.0 164
  186.02982 64.0 64
  187.03802 92.0 92
  188.04752 94.0 94
  189.05663 44.0 44
  195.03635 42.0 42
  196.04375 66.0 66
  198.03123 66.0 66
  199.04129 184.0 184
  200.04781 121.0 121
  201.01437 53.0 53
  201.0558 39.0 39
  210.02869 44.0 44
  211.03267 114.0 114
  211.04135 182.0 182
  212.03563 140.0 140
  212.04636 184.0 184
  213.04941 44.0 44
  214.02338 105.0 105
  216.03638 70.0 70
  217.04446 53.0 53
  223.03624 42.0 42
  225.05354 88.0 88
  227.03038 274.0 274
  228.03427 138.0 138
  229.04977 46.0 46
  239.03522 279.0 279
  240.02882 55.0 55
  240.04161 197.0 197
  240.0495 86.0 86
  241.03851 90.0 90
  242.01233 55.0 55
  242.95525 39.0 39
  243.03732 48.0 48
  255.02895 1000.0 999
  256.03043 228.0 228
  256.05353 39.0 39
  256.06335 44.0 44
  257.04077 414.0 414
  267.02185 39.0 39
  270.04279 46.0 46
  283.01306 123.0 123
  283.02591 202.0 202
  283.03839 118.0 118
  284.03183 537.0 536
  285.01956 50.0 50
  285.03522 219.0 219
  285.04562 75.0 75
  286.03677 107.0 107
  338.93817 53.0 53
  561.48273 83.0 83
  564.72552 46.0 46
//