ACCESSION: MSBNK-RIKEN-PR306166
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$SMILES: CC1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$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
CH$LINK: INCHIKEY HQNOUCSPWAGQND-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 5.268567
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 431.09837034783

PK$SPLASH: splash10-114i-1910000000-ee78d96483f6d21c4e98
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  53.30185 21.0 21
  63.02255 207.0 207
  64.02292 17.0 17
  64.02636 16.0 16
  65.00192 107.0 107
  67.01751 19.0 19
  80.02025 19.0 19
  83.01335 194.0 194
  85.01199 15.0 15
  92.02629 40.0 40
  93.03082 14.0 14
  94.00581 33.0 33
  95.01699 79.0 79
  105.03294 33.0 33
  106.68872 26.0 26
  107.01267 791.0 790
  108.01316 36.0 36
  108.01988 98.0 98
  117.03138 16.0 16
  117.04001 19.0 19
  119.0481 40.0 40
  119.05868 20.0 20
  120.0186 115.0 115
  121.99582 14.0 14
  122.00505 90.0 90
  122.03967 23.0 23
  124.01404 17.0 17
  129.0294 16.0 16
  129.03682 14.0 14
  132.01572 56.0 56
  132.02228 106.0 106
  133.02333 15.0 15
  133.03156 25.0 25
  134.03355 22.0 22
  135.00507 82.0 82
  136.01776 60.0 60
  137.02769 36.0 36
  141.06267 26.0 26
  142.04193 75.0 75
  143.0462 224.0 224
  144.05206 31.0 31
  145.02818 191.0 191
  145.05721 19.0 19
  146.03452 29.0 29
  146.04297 26.0 26
  147.03343 42.0 42
  147.04584 24.0 24
  148.04524 36.0 36
  150.98064 16.0 16
  151.00172 1000.0 999
  152.00581 70.0 70
  153.00697 21.0 21
  153.02788 33.0 33
  155.05357 31.0 31
  156.05074 45.0 45
  156.05782 57.0 57
  156.06522 17.0 17
  157.02626 15.0 15
  157.06346 16.0 16
  157.07272 47.0 47
  158.0378 21.0 21
  158.06253 18.0 18
  159.03802 14.0 14
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  161.06476 43.0 43
  162.99971 69.0 69
  164.00868 167.0 167
  164.01987 42.0 42
  165.01289 21.0 21
  167.0493 76.0 76
  169.0658 43.0 43
  170.02715 24.0 24
  170.03685 24.0 24
  171.04523 95.0 95
  172.05362 18.0 18
  172.56618 16.0 16
  182.03856 14.0 14
  183.03624 14.0 14
  183.04883 39.0 39
  184.04866 21.0 21
  184.05942 37.0 37
  185.05923 478.0 478
  186.06761 44.0 44
  189.04785 25.0 25
  189.0573 54.0 54
  189.06461 17.0 17
  195.0369 17.0 17
  195.05043 38.0 38
  196.04849 40.0 40
  199.03937 17.0 17
  200.03998 56.0 56
  211.03793 175.0 175
  211.9277 15.0 15
  212.04401 84.0 84
  213.05411 79.0 79
  214.05612 15.0 15
  215.03107 16.0 16
  223.04456 22.0 22
  227.03072 150.0 150
  229.05214 77.0 77
  230.05205 16.0 16
  231.0584 21.0 21
  240.05162 16.0 16
  255.01656 52.0 52
  255.02725 152.0 152
  256.04456 17.0 17
  257.03839 66.0 66
  258.05142 21.0 21
  272.06891 25.0 25
  283.02795 35.0 35
  284.0416 43.0 43
  380.75027 17.0 17
//