ACCESSION: MSBNK-RIKEN-PR302523
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$SPLASH: splash10-0f79-0960000000-7b46013fa00dd0b0a7cc
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  55.01709 18.0 18
  65.03493 21.0 21
  68.16566 14.0 14
  68.97737 18.0 18
  68.99421 80.0 80
  77.0372 24.0 24
  77.0411 29.0 29
  78.89487 22.0 22
  79.05772 48.0 48
  79.78713 21.0 21
  93.0101 14.0 14
  93.03268 73.0 73
  105.02448 24.0 24
  105.03508 27.0 27
  107.0485 75.0 75
  107.05505 14.0 14
  108.05477 38.0 38
  111.0096 20.0 20
  119.04498 14.0 14
  120.9954 19.0 19
  121.00961 17.0 17
  121.02416 97.0 97
  121.03093 134.0 134
  121.06753 22.0 22
  122.03522 15.0 15
  127.05625 19.0 19
  129.07352 74.0 74
  130.06563 17.0 17
  130.68259 18.0 18
  133.02022 14.0 14
  133.02844 97.0 97
  133.0605 20.0 20
  134.04289 20.0 20
  135.04326 14.0 14
  135.04951 33.0 33
  135.07115 26.0 26
  136.05078 26.0 26
  137.02307 169.0 169
  137.03363 19.0 19
  138.02718 14.0 14
  139.0582 22.0 22
  141.07298 18.0 18
  142.03574 16.0 16
  142.07838 27.0 27
  143.04555 26.0 26
  143.05391 17.0 17
  145.02771 26.0 26
  145.05722 16.0 16
  145.06989 32.0 32
  147.0435 130.0 130
  147.36095 23.0 23
  149.02275 18.0 18
  150.99142 17.0 17
  152.06296 25.0 25
  152.99777 35.0 35
  153.01535 463.0 463
  153.02588 312.0 312
  154.02336 50.0 50
  157.03288 18.0 18
  157.06265 80.0 80
  157.59967 18.0 18
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  161.05605 76.0 76
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  163.06883 14.0 14
  164.99384 35.0 35
  165.01909 396.0 396
  165.02742 94.0 94
  165.99756 21.0 21
  166.02214 99.0 99
  169.06836 18.0 18
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  171.034 28.0 28
  171.04289 70.0 70
  172.04657 57.0 57
  173.06148 21.0 21
  174.02928 16.0 16
  174.51805 19.0 19
  175.01912 17.0 17
  185.05746 121.0 121
  186.06401 16.0 16
  187.04243 22.0 22
  189.03893 16.0 16
  189.05649 77.0 77
  190.07042 20.0 20
  191.03883 16.0 16
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  213.04288 70.0 70
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  214.05145 18.0 18
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  215.0649 20.0 20
  216.04402 18.0 18
  217.05354 15.0 15
  217.06142 28.0 28
  218.01942 17.0 17
  219.0136 23.0 23
  219.07631 34.0 34
  220.97664 29.0 29
  231.06177 102.0 102
  231.07629 15.0 15
  232.07123 16.0 16
  239.02594 25.0 25
  240.04411 20.0 20
  241.04248 43.0 43
  241.05457 23.0 23
  242.05304 18.0 18
  245.02618 23.0 23
  257.04361 14.0 14
  258.05173 196.0 196
  259.05084 34.0 34
  266.58484 22.0 22
  269.04971 16.0 16
  287.05664 1000.0 999
  288.04938 120.0 120
  288.06674 110.0 110
  289.05951 42.0 42
  289.74582 14.0 14
  377.09952 18.0 18
//