MassBank Record: MSBNK-RIKEN-PR308774
ACCESSION: MSBNK-RIKEN-PR308774
RECORD_TITLE: Kaempferol-3-O-glucuronoside; 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: Annotation level-1
CH$NAME: Kaempferol-3-O-glucuronoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C21H18O12
CH$EXACT_MASS: 462.363
CH$SMILES: OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)OC(C1O)C(O)=O
CH$IUPAC: InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)
CH$LINK: INCHIKEY
FNTJVYCFNVUBOL-UHFFFAOYSA-N
AC$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 +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$CHROMATOGRAPHY: RETENTION_TIME 4.34
AC$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$FOCUSED_ION: PRECURSOR_M/Z 461.07255
PK$SPLASH: splash10-000i-0290100000-838ac5701b67c054dcde
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
68.99925 24.0 5
69.28734 43.0 9
71.01063 25.0 5
73.03378 30.0 7
85.02608 53.0 12
93.03304 26.0 6
95.01442 67.0 15
99.00549 106.0 23
102.99888 25.0 5
103.00307 22.0 5
107.00986 36.0 8
109.02982 23.0 5
113.02312 481.0 105
114.0283 28.0 6
115.02633 22.0 5
115.05496 25.0 5
119.00716 33.0 7
121.28101 24.0 5
129.0146 32.0 7
129.02197 22.0 5
135.00676 22.0 5
136.01202 23.0 5
145.05496 25.0 5
145.06636 22.0 5
151.17503 28.0 6
153.0179 21.0 5
154.03902 42.0 9
157.06616 63.0 14
159.03746 31.0 7
159.04871 22.0 5
160.04581 25.0 5
163.00421 52.0 11
164.0197 27.0 6
167.04773 18.0 4
169.05891 23.0 5
170.12125 25.0 5
171.04395 21.0 5
172.05168 20.0 4
173.46843 26.0 6
175.02448 261.0 57
176.0274 48.0 10
184.05977 26.0 6
185.06287 96.0 21
186.07092 18.0 4
187.03622 93.0 20
189.01717 32.0 7
189.0453 22.0 5
189.88263 20.0 4
195.04485 43.0 9
197.06483 23.0 5
198.0379 19.0 4
199.03627 73.0 16
202.07062 24.0 5
211.04222 62.0 13
211.91013 25.0 5
213.04868 72.0 16
213.05653 57.0 12
214.02409 18.0 4
214.05176 28.0 6
215.03653 18.0 4
227.04224 104.0 23
229.04553 417.0 91
230.0537 112.0 24
232.05899 31.0 7
236.99603 26.0 6
241.05766 67.0 15
255.02747 78.0 17
256.03082 55.0 12
256.04242 25.0 5
257.04907 221.0 48
258.03552 43.0 9
258.04788 34.0 7
267.02106 24.0 5
268.03653 29.0 6
274.3656 27.0 6
285.03955 4597.0 999
285.06946 26.0 6
286.04297 734.0 160
286.10727 23.0 5
287.04391 63.0 14
288.04492 53.0 12
288.06232 49.0 11
306.43048 34.0 7
307.63174 38.0 8
461.07129 982.0 213
//