ACCESSION: MSBNK-RIKEN-PR309250
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: Annotation level-1

CH$NAME: Quercetin-3-O-rutinoside
CH$COMPOUND_CLASS: Flavonol 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.86
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 609.14611

PK$SPLASH: splash10-0pb9-0027009000-ec3cba56d0f78867bd31
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  54.01368 30.0 3
  101.22137 20.0 2
  123.0077 20.0 2
  146.65172 19.0 2
  150.99579 65.0 6
  151.00606 214.0 20
  154.21202 20.0 2
  175.00633 22.0 2
  178.9973 171.0 16
  187.00156 25.0 2
  187.03514 48.0 4
  189.05353 20.0 2
  189.06232 27.0 2
  190.01822 23.0 2
  190.03226 20.0 2
  197.01689 18.0 2
  198.3324 25.0 2
  201.05615 20.0 2
  209.00429 20.0 2
  210.9155 19.0 2
  213.03923 40.0 4
  215.03345 35.0 3
  216.03452 20.0 2
  218.05022 20.0 2
  226.02066 22.0 2
  227.02652 21.0 2
  230.02991 35.0 3
  233.05275 24.0 2
  241.01183 22.0 2
  242.01453 23.0 2
  243.0211 71.0 6
  243.03084 40.0 4
  243.04181 27.0 2
  244.02324 19.0 2
  245.04636 43.0 4
  254.02116 66.0 6
  255.00842 29.0 3
  255.02696 289.0 26
  255.03926 115.0 11
  255.07043 25.0 2
  256.03256 63.0 6
  258.05069 21.0 2
  265.0097 36.0 3
  271.0 20.0 2
  271.02045 654.0 60
  271.0354 128.0 12
  271.0629 26.0 2
  271.25082 25.0 2
  272.02328 90.0 8
  272.03381 101.0 9
  273.01776 38.0 3
  273.03714 53.0 5
  274.06015 26.0 2
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  283.01892 18.0 2
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  298.64816 29.0 3
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  300.02664 5289.0 484
  300.05539 41.0 4
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  300.35419 25.0 2
  301.03308 3550.0 325
  302.03244 316.0 29
  302.04425 249.0 23
  302.06375 24.0 2
  303.03128 31.0 3
  303.04379 71.0 6
  314.03674 30.0 3
  317.57733 18.0 2
  335.52106 19.0 2
  337.44101 33.0 3
  340.56369 27.0 2
  341.02515 19.0 2
  343.0231 20.0 2
  343.03821 79.0 7
  343.0528 23.0 2
  344.04178 29.0 3
  353.7879 31.0 3
  356.17245 19.0 2
  373.05249 21.0 2
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  463.0806 33.0 3
  474.48264 32.0 3
  475.06122 20.0 2
  480.97717 33.0 3
  606.76465 20.0 2
  607.12305 53.0 5
  607.15131 20.0 2
  608.11041 20.0 2
  608.14313 165.0 15
  609.14496 10924.0 999
  609.20557 99.0 9
//