ACCESSION: MSBNK-RIKEN-PR306426
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$SPLASH: splash10-00di-0292000000-a991496dfa0b64921fd4
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  83.01189 6.0 6
  84.99067 5.0 5
  107.01421 33.0 33
  108.02007 17.0 17
  121.02883 21.0 21
  133.03029 6.0 6
  135.00653 23.0 23
  136.00923 5.0 5
  143.04614 8.0 8
  148.01276 17.0 17
  149.02725 9.0 9
  150.99968 93.0 93
  151.00732 62.0 62
  152.00183 7.0 7
  152.00764 24.0 24
  153.00377 6.0 6
  157.06641 5.0 5
  159.04422 6.0 6
  163.00342 35.0 35
  163.04025 11.0 11
  164.0083 14.0 14
  165.01407 21.0 21
  175.02977 9.0 9
  178.99461 48.0 48
  179.00389 25.0 25
  183.04138 9.0 9
  183.04877 18.0 18
  186.02832 9.0 9
  187.04315 5.0 5
  193.01283 6.0 6
  199.04121 7.0 7
  202.01601 5.0 5
  202.02751 14.0 14
  203.03546 5.0 5
  211.02745 9.0 9
  211.03955 16.0 16
  212.04646 5.0 5
  215.02669 8.0 8
  215.03535 7.0 7
  216.05057 7.0 7
  217.041 5.0 5
  227.0363 37.0 37
  229.04396 11.0 11
  240.04405 5.0 5
  241.008 6.0 6
  242.01846 23.0 23
  243.03024 158.0 158
  244.03107 40.0 40
  245.04207 7.0 7
  246.0443 7.0 7
  254.01776 24.0 24
  254.03102 19.0 19
  255.02704 415.0 415
  256.0296 66.0 66
  257.0433 11.0 11
  271.02322 1000.0 999
  272.02621 165.0 165
  273.02487 19.0 19
  273.04477 13.0 13
  293.01151 5.0 5
  299.01755 18.0 18
  300.02432 253.0 253
  300.03314 112.0 112
  300.05063 7.0 7
  301.02209 33.0 33
  301.03403 80.0 80
  302.03854 13.0 13
  316.36105 6.0 6
//