MassBank Record: MSBNK-RIKEN-PR308771
ACCESSION: MSBNK-RIKEN-PR308771
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: Annotation level-1
CH$NAME: Kaempferol-3-O-arabinoside
CH$COMPOUND_CLASS: Flavonol 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 +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$CHROMATOGRAPHY: RETENTION_TIME 4.47
AC$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$FOCUSED_ION: PRECURSOR_M/Z 417.08272
PK$SPLASH: splash10-067i-0090300000-8e2a8d702937e83db0ef
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
127.72338 20.0 6
133.10854 21.0 7
140.9926 21.0 7
144.5829 23.0 7
148.99049 19.0 6
150.99944 89.0 28
163.00336 26.0 8
169.06053 21.0 7
177.01897 25.0 8
178.99178 20.0 6
178.9994 27.0 8
181.12584 20.0 6
183.03561 32.0 10
183.04208 35.0 11
183.05251 33.0 10
189.05313 23.0 7
190.9937 20.0 6
195.0471 26.0 8
200.04926 19.0 6
211.03554 32.0 10
211.04388 61.0 19
212.03897 18.0 6
213.05635 44.0 14
214.02342 20.0 6
216.03276 23.0 7
216.07803 22.0 7
226.01717 20.0 6
227.03473 1229.0 383
228.03198 78.0 24
228.04095 156.0 49
228.06067 19.0 6
229.03281 22.0 7
229.04515 66.0 21
231.06544 18.0 6
231.48904 18.0 6
236.05948 25.0 8
240.03465 28.0 9
241.05096 25.0 8
243.02771 18.0 6
255.02817 1950.0 607
255.05873 22.0 7
256.03165 407.0 127
257.02206 39.0 12
257.03201 20.0 6
257.0499 25.0 8
268.03671 22.0 7
278.47763 18.0 6
284.03241 2873.0 895
285.03644 1021.0 318
285.05844 45.0 14
286.03049 44.0 14
286.04117 168.0 52
317.44464 43.0 13
327.05618 36.0 11
412.67465 20.0 6
417.08133 3207.0 999
417.13968 23.0 7
//