ACCESSION: MSBNK-RIKEN-PR306631
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$SPLASH: splash10-0a6r-0190000000-cb41f66e595473d1c6bd
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  68.02274 5.0 5
  93.035 13.0 13
  107.00714 6.0 6
  107.01488 6.0 6
  108.01874 6.0 6
  109.02323 6.0 6
  117.02937 9.0 9
  120.02422 5.0 5
  132.02713 14.0 14
  135.0047 28.0 28
  137.02316 10.0 10
  143.04808 6.0 6
  143.06067 6.0 6
  145.06892 12.0 12
  148.01411 6.0 6
  151.00148 27.0 27
  154.03603 6.0 6
  155.0498 10.0 10
  157.06099 14.0 14
  159.04541 11.0 11
  162.99997 25.0 25
  163.00533 9.0 9
  164.00421 7.0 7
  166.0269 8.0 8
  168.05167 6.0 6
  169.06862 15.0 15
  171.04593 10.0 10
  171.05251 5.0 5
  182.66447 7.0 7
  183.0412 28.0 28
  185.02287 10.0 10
  185.04601 6.0 6
  185.05894 24.0 24
  186.03178 8.0 8
  187.03642 55.0 55
  189.05418 28.0 28
  191.00136 13.0 13
  195.04562 20.0 20
  196.05173 6.0 6
  197.05769 19.0 19
  198.03268 6.0 6
  199.03789 7.0 7
  199.04832 9.0 9
  200.03937 7.0 7
  201.04753 5.0 5
  211.04237 57.0 57
  212.04555 13.0 13
  213.04225 6.0 6
  214.0246 11.0 11
  223.03654 12.0 12
  226.01076 5.0 5
  227.03366 534.0 533
  227.31129 8.0 8
  228.03711 64.0 64
  228.04865 11.0 11
  229.03638 28.0 28
  229.0518 173.0 173
  230.05469 22.0 22
  239.03285 46.0 46
  240.03816 17.0 17
  241.04463 22.0 22
  241.06203 19.0 19
  243.02954 23.0 23
  255.02863 1000.0 999
  256.03125 164.0 164
  256.0824 5.0 5
  257.04242 118.0 118
  258.04568 28.0 28
  267.03027 18.0 18
  283.02036 5.0 5
  284.02969 245.0 245
  285.03726 202.0 202
  286.02328 6.0 6
  286.04089 52.0 52
  286.05295 10.0 10
  287.03552 10.0 10
//