MassBank Record: MSBNK-RIKEN-PR306922
ACCESSION: MSBNK-RIKEN-PR306922
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: registered in RIKEN PlaSMA
CH$NAME: Kaempferol-3-O-glucuronoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glucuronides
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 -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$CHROMATOGRAPHY: RETENTION_TIME 4.343433
AC$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$FOCUSED_ION: PRECURSOR_M/Z 461.0725496
PK$SPLASH: splash10-056r-1950000000-c30ed18730d28314352a
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
54.5984 80.0 80
83.01466 108.0 108
88.00649 76.0 76
89.04092 73.0 73
89.44593 64.0 64
93.0312 169.0 169
93.03512 73.0 73
94.03839 89.0 89
95.03822 127.0 127
99.01144 96.0 96
103.00012 64.0 64
103.05939 153.0 153
104.02985 131.0 131
108.01437 80.0 80
108.0218 121.0 121
109.0276 268.0 268
110.02591 70.0 70
117.03419 452.0 452
118.04273 175.0 175
121.02542 70.0 70
127.05072 86.0 86
130.0377 67.0 67
130.04527 197.0 197
131.04132 61.0 61
131.04663 86.0 86
133.02655 64.0 64
135.00528 61.0 61
136.01625 64.0 64
138.04576 92.0 92
143.04337 331.0 331
143.0524 277.0 277
145.02888 92.0 92
147.04446 102.0 102
154.04733 108.0 108
156.05693 210.0 210
157.02827 64.0 64
157.05917 70.0 70
157.06949 331.0 331
157.81743 105.0 105
158.03622 80.0 80
159.04274 873.0 872
159.07156 92.0 92
161.03218 67.0 67
165.01785 83.0 83
167.04677 169.0 169
167.05281 115.0 115
168.05618 182.0 182
169.02274 80.0 80
169.05759 223.0 223
170.07039 57.0 57
171.04703 264.0 264
172.05917 64.0 64
173.01849 76.0 76
174.02074 111.0 111
179.81924 83.0 83
183.04646 449.0 449
184.05083 127.0 127
185.01901 67.0 67
185.05595 191.0 191
185.06461 226.0 226
186.03607 137.0 137
186.06532 73.0 73
187.0341 287.0 287
188.05037 70.0 70
201.0522 67.0 67
201.05943 89.0 89
203.77089 111.0 111
210.04297 67.0 67
211.03107 159.0 159
211.04318 325.0 325
211.0528 102.0 102
212.04411 185.0 185
213.01624 172.0 172
213.0509 242.0 242
214.02841 80.0 80
215.02841 57.0 57
223.03635 67.0 67
227.02776 197.0 197
227.03792 481.0 481
229.05069 1000.0 999
239.02777 80.0 80
239.03702 64.0 64
240.02922 102.0 102
240.04198 357.0 357
255.02069 76.0 76
255.0403 115.0 115
256.03714 201.0 201
285.03271 296.0 296
286.05252 105.0 105
294.62289 105.0 105
//