MassBank Record: MSBNK-RIKEN-PR306911
ACCESSION: MSBNK-RIKEN-PR306911
RECORD_TITLE: Kaempferol-3-O-arabinoside; 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$NAME: Kaempferol-3-O-arabinoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C20H18O10
CH$EXACT_MASS: 418.354
CH$SMILES: OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O
CH$IUPAC: InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2
CH$LINK: INCHIKEY
RNVUDWOQYYWXBJ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.4715
AC$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$FOCUSED_ION: PRECURSOR_M/Z 417.0827203
PK$SPLASH: splash10-004i-0390000000-420dc59a35772235c80b
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
91.02001 9.0 9
95.55985 7.0 7
104.02886 11.0 11
108.01539 8.0 8
131.05273 16.0 16
132.01869 6.0 6
132.0247 12.0 12
135.0085 8.0 8
136.00784 11.0 11
136.0143 13.0 13
139.05504 28.0 28
143.04417 10.0 10
149.01973 11.0 11
151.01311 8.0 8
155.04532 10.0 10
156.04918 13.0 13
157.02036 7.0 7
158.04004 14.0 14
159.04401 34.0 34
159.05339 8.0 8
160.04076 10.0 10
160.37227 7.0 7
162.99619 10.0 10
163.00418 9.0 9
167.03957 10.0 10
167.04604 18.0 18
168.05708 9.0 9
169.05713 9.0 9
172.0504 14.0 14
182.03281 24.0 24
182.04117 48.0 48
183.04373 330.0 330
183.15027 7.0 7
184.04207 11.0 11
184.04956 7.0 7
185.01305 8.0 8
185.02673 50.0 50
185.0493 13.0 13
187.03432 16.0 16
187.04193 19.0 19
187.45961 13.0 13
188.04057 10.0 10
190.99834 9.0 9
197.06329 18.0 18
198.03822 9.0 9
199.04373 8.0 8
201.04726 8.0 8
202.02394 14.0 14
210.09061 10.0 10
211.04167 128.0 128
212.04735 8.0 8
212.56361 9.0 9
213.01184 20.0 20
213.02031 23.0 23
226.02155 16.0 16
226.98738 8.0 8
227.03358 1000.0 999
228.03865 198.0 198
228.05006 27.0 27
229.02998 8.0 8
229.04247 11.0 11
241.06104 7.0 7
255.02985 423.0 423
256.02118 36.0 36
256.03265 140.0 140
269.06601 12.0 12
270.41852 8.0 8
285.04465 9.0 9
//