ACCESSION: MSBNK-RIKEN-PR302749
RECORD_TITLE: Quercetin-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$NAME: Quercetin-3-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₆
CH$EXACT_MASS: 610.521
CH$SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
CH$LINK: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N

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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.864533
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 611.1606613

PK$SPLASH: splash10-0udi-1129000000-bb1591770512b6659dcc
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  55.89566 7.0 7
  70.75615 7.0 7
  71.04396 18.0 18
  71.0493 55.0 55
  73.04595 14.0 14
  85.0127 20.0 20
  85.02486 25.0 25
  85.03151 50.0 50
  87.04694 13.0 13
  109.02824 10.0 10
  121.03122 9.0 9
  127.04594 7.0 7
  136.04674 9.0 9
  137.02168 26.0 26
  147.06143 9.0 9
  163.03354 15.0 15
  165.0127 11.0 11
  165.02299 11.0 11
  183.04239 14.0 14
  191.02484 16.0 16
  193.05066 11.0 11
  195.02287 11.0 11
  213.03696 10.0 10
  215.02036 12.0 12
  219.02658 8.0 8
  229.0284 7.0 7
  229.05031 52.0 52
  239.03389 16.0 16
  240.03088 16.0 16
  247.05991 8.0 8
  257.03049 8.0 8
  257.04861 56.0 56
  258.04797 7.0 7
  258.06107 11.0 11
  274.02383 12.0 12
  274.04715 8.0 8
  285.02783 20.0 20
  285.04102 11.0 11
  303.01181 9.0 9
  303.05176 1000.0 999
  303.1196 11.0 11
  304.03152 9.0 9
  304.05243 68.0 68
  305.04221 9.0 9
  305.05334 18.0 18
  309.25601 7.0 7
  315.05667 21.0 21
  316.05798 8.0 8
//