ACCESSION: MSBNK-RIKEN-PR306671
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$SPLASH: splash10-0a6r-0190000000-165ef38dcf4c1335b2b6
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  91.0134 9.0 9
  93.03094 8.0 8
  107.01232 25.0 25
  131.04829 5.0 5
  133.02296 6.0 6
  135.00612 21.0 21
  136.01273 8.0 8
  143.04712 13.0 13
  145.02621 7.0 7
  145.06305 8.0 8
  149.99283 6.0 6
  151.00273 24.0 24
  152.00768 11.0 11
  157.06206 8.0 8
  159.04495 10.0 10
  163.0005 25.0 25
  165.0164 5.0 5
  166.02318 8.0 8
  167.05528 8.0 8
  169.06477 5.0 5
  171.04431 25.0 25
  173.03285 6.0 6
  173.06337 7.0 7
  183.0453 17.0 17
  184.05417 10.0 10
  185.05896 29.0 29
  185.06888 8.0 8
  185.7415 5.0 5
  186.06885 7.0 7
  187.03926 40.0 40
  189.05801 24.0 24
  196.05292 18.0 18
  197.06169 18.0 18
  199.0369 15.0 15
  199.04739 10.0 10
  200.03682 8.0 8
  200.04689 13.0 13
  201.04903 12.0 12
  211.03656 76.0 76
  211.04581 30.0 30
  212.04427 9.0 9
  214.05884 8.0 8
  215.0361 8.0 8
  217.04861 6.0 6
  227.03363 598.0 597
  228.0396 63.0 63
  229.04878 209.0 209
  230.05278 25.0 25
  231.05594 8.0 8
  239.0331 41.0 41
  240.03667 10.0 10
  241.04802 28.0 28
  243.02614 11.0 11
  255.02943 1000.0 999
  256.03287 195.0 195
  257.03775 77.0 77
  257.04736 60.0 60
  258.04688 31.0 31
  267.03152 17.0 17
  283.01831 10.0 10
  283.02948 8.0 8
  284.03308 337.0 337
  285.03772 200.0 200
  286.03952 29.0 29
  497.4194 6.0 6
//