ACCESSION: MSBNK-RIKEN-PR302729
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$SPLASH: splash10-0udi-1119000000-1608a65ab8905437b13d
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  71.0456 17.0 17
  71.04936 52.0 52
  81.03927 16.0 16
  85.01772 12.0 12
  85.02649 76.0 76
  93.03858 11.0 11
  97.02718 10.0 10
  111.01109 8.0 8
  121.02789 21.0 21
  121.03961 9.0 9
  123.01113 13.0 13
  124.04607 16.0 16
  127.04262 18.0 18
  137.0144 15.0 15
  137.02249 35.0 35
  153.01913 13.0 13
  153.02522 17.0 17
  165.00732 9.0 9
  165.02362 24.0 24
  166.02296 14.0 14
  183.0377 11.0 11
  188.04808 7.0 7
  191.03084 8.0 8
  229.04893 24.0 24
  229.05946 29.0 29
  230.04288 9.0 9
  239.02509 10.0 10
  241.04938 9.0 9
  243.00264 9.0 9
  243.30884 8.0 8
  247.07013 15.0 15
  257.02344 7.0 7
  257.04666 62.0 62
  268.08438 16.0 16
  274.04056 8.0 8
  274.05328 12.0 12
  285.02277 13.0 13
  301.10477 10.0 10
  302.98209 10.0 10
  302.99878 15.0 15
  303.01886 30.0 30
  303.04977 1000.0 999
  304.02737 10.0 10
  304.05325 161.0 161
  304.07175 40.0 40
  304.38626 8.0 8
  305.0163 10.0 10
  305.04514 19.0 19
  305.05817 32.0 32
  333.19824 7.0 7
  355.08984 9.0 9
//