ACCESSION: MSBNK-RIKEN-PR302967
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$SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$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/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
CH$LINK: INCHIKEY RTATXGUCZHCSNG-QHWHWDPRSA-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 POSITIVE
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 4.137733
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 595.1657467

PK$SPLASH: splash10-000i-0190000000-edeed18276b26dfbc17e
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  55.05474 14.0 14
  68.99973 16.0 16
  71.04884 11.0 11
  85.02471 58.0 58
  97.02695 13.0 13
  129.05827 10.0 10
  133.02968 9.0 9
  135.04349 18.0 18
  146.06987 11.0 11
  146.50012 12.0 12
  147.04457 13.0 13
  153.01605 37.0 37
  157.06894 11.0 11
  158.07927 15.0 15
  165.01805 39.0 39
  165.0267 21.0 21
  175.07545 22.0 22
  203.03644 12.0 12
  213.05731 16.0 16
  214.06128 17.0 17
  217.04822 10.0 10
  223.04222 11.0 11
  231.94022 10.0 10
  241.00975 11.0 11
  241.0578 10.0 10
  245.94299 15.0 15
  258.05072 12.0 12
  286.89749 11.0 11
  286.93484 9.0 9
  287.0217 13.0 13
  287.05545 1000.0 999
  287.09866 9.0 9
  288.03351 9.0 9
  288.06213 85.0 85
  289.05594 10.0 10
  300.0585 13.0 13
//