ACCESSION: MSBNK-RIKEN-PR306381
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$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
CH$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 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 3.862367
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 609.14610844783

PK$SPLASH: splash10-00di-0191000000-942c3a698ba8b07de459
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  93.03191 5.0 5
  106.99837 7.0 7
  107.01233 36.0 36
  108.01579 7.0 7
  109.02931 27.0 27
  121.03085 27.0 27
  135.00542 19.0 19
  137.02869 5.0 5
  148.01447 16.0 16
  148.01891 8.0 8
  151.0013 142.0 142
  152.0033 10.0 10
  162.02988 6.0 6
  163.00179 34.0 34
  164.00876 7.0 7
  171.04298 12.0 12
  175.03273 5.0 5
  178.99316 15.0 15
  178.99899 32.0 32
  183.04863 7.0 7
  185.06006 7.0 7
  186.03596 6.0 6
  189.05493 6.0 6
  198.02299 5.0 5
  198.03061 17.0 17
  201.04926 17.0 17
  203.03752 5.0 5
  204.04333 7.0 7
  205.0509 6.0 6
  211.03204 8.0 8
  213.05849 5.0 5
  216.03868 17.0 17
  226.02032 15.0 15
  226.03281 8.0 8
  227.02852 21.0 21
  227.03604 63.0 63
  228.03093 5.0 5
  228.04343 7.0 7
  231.02249 6.0 6
  241.01276 15.0 15
  242.01932 20.0 20
  243.02641 179.0 179
  244.03288 38.0 38
  253.02159 6.0 6
  254.01828 39.0 39
  254.03802 11.0 11
  255.02817 481.0 481
  255.04785 14.0 14
  256.03345 74.0 74
  271.02292 1000.0 999
  272.02084 46.0 46
  272.03146 114.0 114
  272.05505 5.0 5
  273.02829 46.0 46
  273.94699 6.0 6
  283.00934 10.0 10
  283.0235 8.0 8
  299.01538 18.0 18
  299.03516 6.0 6
  300.02716 368.0 368
  301.03299 99.0 99
  302.03363 19.0 19
  302.04309 8.0 8
//