ACCESSION: MSBNK-RIKEN-PR302499
RECORD_TITLE: Kaempferol-7-O-rhamnoside; 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$NAME: Kaempferol-7-O-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.381
CH$SMILES: C[C@H]1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21?/m1/s1
CH$LINK: INCHIKEY HQNOUCSPWAGQND-UIXBWGQISA-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 5.282817
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 433.1129233

PK$SPLASH: splash10-0f79-0960000000-257f1569fdb522c06de0
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  54.04354 20.0 20
  65.03623 31.0 31
  68.99437 17.0 17
  79.05079 17.0 17
  81.03174 16.0 16
  91.05073 33.0 33
  93.03333 39.0 39
  94.03285 18.0 18
  105.03174 36.0 36
  106.03709 14.0 14
  106.04494 17.0 17
  107.04196 16.0 16
  107.05005 43.0 43
  109.02746 50.0 50
  110.03718 24.0 24
  111.00738 50.0 50
  115.05235 28.0 28
  117.06797 22.0 22
  121.01563 32.0 32
  121.02666 301.0 301
  121.07687 28.0 28
  122.00961 20.0 20
  122.02934 44.0 44
  122.03925 28.0 28
  122.06255 20.0 20
  128.05199 31.0 31
  129.06876 14.0 14
  133.02736 90.0 90
  136.89999 23.0 23
  137.01396 41.0 41
  137.02536 76.0 76
  137.19234 19.0 19
  139.05247 26.0 26
  141.06741 30.0 30
  144.10867 19.0 19
  145.03308 19.0 19
  145.06723 76.0 76
  147.04196 65.0 65
  147.05162 70.0 70
  147.08394 28.0 28
  153.01706 597.0 596
  153.02267 207.0 207
  154.0168 28.0 28
  154.0312 28.0 28
  157.05452 80.0 80
  157.06467 86.0 86
  158.06841 84.0 84
  161.06308 33.0 33
  165.01752 283.0 283
  165.41908 14.0 14
  166.02249 53.0 53
  167.01974 24.0 24
  167.05157 19.0 19
  169.06334 20.0 20
  171.0145 30.0 30
  171.04463 13.0 13
  171.05203 17.0 17
  177.06657 32.0 32
  179.04137 31.0 31
  185.04582 28.0 28
  185.05431 33.0 33
  185.06218 24.0 24
  189.04651 16.0 16
  189.06015 20.0 20
  195.02811 16.0 16
  202.02948 28.0 28
  202.06261 13.0 13
  202.7739 14.0 14
  203.03595 28.0 28
  203.07014 16.0 16
  203.07915 28.0 28
  207.02612 17.0 17
  209.80457 23.0 23
  213.05305 154.0 154
  213.0658 76.0 76
  214.05634 17.0 17
  214.07693 31.0 31
  217.05226 17.0 17
  219.06108 19.0 19
  229.05693 31.0 31
  231.06139 75.0 75
  241.05345 99.0 99
  242.05423 67.0 67
  243.06325 28.0 28
  244.05603 14.0 14
  251.76839 24.0 24
  257.70615 17.0 17
  258.02374 18.0 18
  258.0506 128.0 128
  258.0611 83.0 83
  259.07245 32.0 32
  259.0799 13.0 13
  260.04932 19.0 19
  261.19879 17.0 17
  269.04468 25.0 25
  287.00632 31.0 31
  287.05298 1000.0 999
  288.0531 98.0 98
  289.06558 13.0 13
//