MassBank Record: MSBNK-RIKEN-PR307130
ACCESSION: MSBNK-RIKEN-PR307130
RECORD_TITLE: Isovitexin(4); 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$NAME: Isovitexin(4)
CH$COMPOUND_CLASS: Flavonoid C-glycosides
CH$FORMULA: C21H20O10
CH$EXACT_MASS: 432.381
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O
CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2
CH$LINK: INCHIKEY
MYXNWGACZJSMBT-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.945533
AC$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$FOCUSED_ION: PRECURSOR_M/Z 431.09837034783
PK$SPLASH: splash10-001i-0096000000-5266050da5ba0a46f8fb
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
117.03298 30.0 30
119.04838 6.0 6
149.02209 9.0 9
159.03923 5.0 5
161.02371 28.0 28
162.02393 11.0 11
163.00502 8.0 8
163.03964 17.0 17
165.0231 10.0 10
169.05992 6.0 6
183.04124 24.0 24
183.07468 7.0 7
185.02333 5.0 5
188.00963 5.0 5
191.04025 7.0 7
193.02422 5.0 5
195.07762 8.0 8
198.06622 7.0 7
202.93089 8.0 8
203.03685 6.0 6
209.05644 6.0 6
211.07361 12.0 12
223.07452 6.0 6
224.0601 6.0 6
225.04898 12.0 12
226.05304 6.0 6
226.06735 6.0 6
227.07353 5.0 5
239.06567 16.0 16
239.07719 7.0 7
240.06952 6.0 6
254.05804 16.0 16
255.05608 5.0 5
255.0692 5.0 5
265.05255 6.0 6
268.03467 24.0 24
269.04568 169.0 169
270.04376 17.0 17
270.06351 10.0 10
279.06613 9.0 9
281.04434 133.0 133
281.0625 14.0 14
282.05383 155.0 155
283.06219 1000.0 999
284.06601 182.0 182
285.06238 22.0 22
285.08435 10.0 10
293.04266 23.0 23
293.056 11.0 11
295.06332 127.0 127
296.06415 17.0 17
296.0737 6.0 6
297.07318 8.0 8
307.05692 7.0 7
308.03168 9.0 9
308.05872 5.0 5
309.03339 14.0 14
309.05441 15.0 15
311.05643 621.0 620
312.06107 103.0 103
313.06186 26.0 26
322.0509 6.0 6
323.05231 150.0 150
323.06265 82.0 82
324.06125 46.0 46
325.0578 7.0 7
325.0722 20.0 20
326.06702 6.0 6
339.04932 11.0 11
341.06653 197.0 197
342.06592 49.0 49
343.0701 7.0 7
349.0769 15.0 15
353.05698 10.0 10
353.0723 8.0 8
428.41638 5.0 5
//