ACCESSION: MSBNK-RIKEN-PR306651
RECORD_TITLE: Kaempferol-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$NAME: Kaempferol-3-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3
CH$LINK: INCHIKEY RTATXGUCZHCSNG-UHFFFAOYSA-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 4.154
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 593.15119384783

PK$SPLASH: splash10-0a6r-0190000000-6229008267d66f902121
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  65.00442 9.0 9
  93.03271 21.0 21
  107.00975 11.0 11
  107.01689 7.0 7
  109.02739 18.0 18
  132.01239 10.0 10
  132.02127 14.0 14
  135.00734 30.0 30
  136.01985 8.0 8
  137.01883 6.0 6
  143.04752 18.0 18
  143.0565 5.0 5
  145.06659 7.0 7
  151.00171 15.0 15
  154.04181 9.0 9
  157.06105 7.0 7
  159.04086 13.0 13
  160.04533 6.0 6
  163.00282 42.0 42
  164.01041 11.0 11
  165.01189 8.0 8
  167.04646 6.0 6
  169.05782 16.0 16
  169.06793 13.0 13
  170.03682 5.0 5
  171.03935 6.0 6
  171.04712 9.0 9
  172.05609 6.0 6
  176.7036 6.0 6
  182.03444 7.0 7
  183.04829 6.0 6
  185.02615 11.0 11
  185.05127 12.0 12
  185.06038 41.0 41
  186.06297 8.0 8
  187.03531 28.0 28
  188.04384 10.0 10
  189.04787 11.0 11
  189.05699 8.0 8
  190.9921 9.0 9
  195.03621 10.0 10
  196.05365 7.0 7
  197.05519 29.0 29
  199.04269 7.0 7
  200.04716 5.0 5
  201.04535 10.0 10
  201.05719 21.0 21
  211.03149 15.0 15
  211.03923 41.0 41
  212.04042 12.0 12
  213.05664 10.0 10
  214.02991 9.0 9
  214.05426 5.0 5
  215.03125 8.0 8
  223.03642 7.0 7
  226.02568 13.0 13
  227.03365 553.0 552
  227.85524 7.0 7
  228.03018 54.0 54
  228.03902 55.0 55
  229.04367 140.0 140
  229.05193 111.0 111
  230.05331 18.0 18
  239.03152 36.0 36
  240.04149 25.0 25
  241.05113 28.0 28
  243.01898 7.0 7
  255.02779 1000.0 999
  255.10587 7.0 7
  256.03317 184.0 184
  257.03134 38.0 38
  257.04529 80.0 80
  258.03479 10.0 10
  258.05255 12.0 12
  267.02222 9.0 9
  277.08444 6.0 6
  284.02194 82.0 82
  284.03088 158.0 158
  285.02954 64.0 64
  285.03879 180.0 180
  286.0296 13.0 13
  286.04456 16.0 16
  286.05444 11.0 11
  287.03973 6.0 6
//