MassBank Record: MSBNK-RIKEN-PR303426
ACCESSION: MSBNK-RIKEN-PR303426
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$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O
CH$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/t14-,17-,19+,20-,21+/m1/s1
CH$LINK: INCHIKEY
MYXNWGACZJSMBT-VJXVFPJBSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.9478
AC$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$FOCUSED_ION: PRECURSOR_M/Z 433.1129233
PK$SPLASH: splash10-0159-0961000000-0058a3feba007f8c71bb
PK$NUM_PEAK: 269
PK$PEAK: m/z int. rel.int.
53.04136 16.0 16
65.03862 7.0 7
68.9903 8.0 8
68.99837 9.0 9
69.00105 20.0 20
69.03399 20.0 20
73.02601 12.0 12
77.04154 8.0 8
79.02065 7.0 7
79.05724 17.0 17
81.03491 45.0 45
85.03188 10.0 10
86.02997 7.0 7
91.05498 27.0 27
92.06219 7.0 7
93.0312 54.0 54
93.03667 27.0 27
95.01018 15.0 15
95.01591 12.0 12
95.04954 22.0 22
97.03161 8.0 8
97.60294 7.0 7
103.03666 10.0 10
106.97891 8.0 8
107.05009 39.0 39
109.02925 9.0 9
109.0336 8.0 8
111.00702 19.0 19
115.05878 13.0 13
117.03917 25.0 25
118.03869 8.0 8
119.04764 91.0 91
119.05303 36.0 36
120.05257 23.0 23
121.02343 57.0 57
121.02933 170.0 170
122.026 28.0 28
123.00281 30.0 30
123.00813 70.0 70
123.04333 19.0 19
130.07553 9.0 9
130.78426 6.0 6
131.04845 26.0 26
132.04134 6.0 6
132.05225 11.0 11
135.04185 29.0 29
135.05206 8.0 8
136.29582 9.0 9
137.01509 10.0 10
137.02269 35.0 35
138.0058 9.0 9
138.02911 57.0 57
139.05121 7.0 7
139.45927 6.0 6
143.00478 12.0 12
143.04262 16.0 16
144.89316 7.0 7
145.02328 36.0 36
145.02837 109.0 109
147.04222 17.0 17
147.05127 9.0 9
148.0052 8.0 8
148.96211 9.0 9
148.99329 6.0 6
149.02252 237.0 237
150.02193 9.0 9
150.03275 6.0 6
151.05266 10.0 10
152.00983 40.0 40
153.02339 12.0 12
154.07278 6.0 6
159.01395 13.0 13
159.02927 13.0 13
159.04585 36.0 36
160.04817 10.0 10
160.0554 7.0 7
161.02531 7.0 7
161.07918 8.0 8
162.98985 12.0 12
163.00002 6.0 6
163.00845 13.0 13
163.03807 68.0 68
163.04546 68.0 68
163.1767 7.0 7
163.80728 12.0 12
164.00182 18.0 18
164.04118 15.0 15
164.0489 24.0 24
165.01814 1000.0 999
165.06731 9.0 9
165.07452 13.0 13
166.01042 28.0 28
166.02457 83.0 83
166.04134 8.0 8
167.02249 17.0 17
168.04572 6.0 6
169.03236 9.0 9
171.04523 20.0 20
171.50832 6.0 6
173.01828 9.0 9
173.02521 10.0 10
173.06776 11.0 11
174.06683 11.0 11
175.03816 12.0 12
176.01637 9.0 9
176.04929 10.0 10
176.56075 9.0 9
177.0179 77.0 77
177.03571 8.0 8
177.0509 24.0 24
177.05814 12.0 12
177.95174 16.0 16
178.02251 7.0 7
178.06548 6.0 6
178.99677 10.0 10
179.00691 6.0 6
179.02925 41.0 41
179.03548 16.0 16
179.05615 6.0 6
179.08911 8.0 8
180.04308 7.0 7
182.08546 9.0 9
182.18108 9.0 9
187.03606 81.0 81
188.04485 19.0 19
189.01723 68.0 68
189.03743 8.0 8
190.02623 38.0 38
190.9966 16.0 16
191.02037 12.0 12
191.03552 55.0 55
192.03442 6.0 6
192.537 10.0 10
194.7054 6.0 6
195.02708 9.0 9
195.08363 15.0 15
197.0528 9.0 9
198.04813 7.0 7
199.03169 12.0 12
202.03258 9.0 9
202.05914 18.0 18
202.07616 9.0 9
202.09059 6.0 6
203.02698 15.0 15
203.05966 14.0 14
203.08582 14.0 14
203.54619 6.0 6
204.03676 16.0 16
205.01801 11.0 11
205.04625 30.0 30
205.05605 6.0 6
207.07184 8.0 8
210.05855 12.0 12
211.06543 14.0 14
211.07899 9.0 9
212.52156 10.0 10
214.03098 13.0 13
214.05991 8.0 8
215.03163 48.0 48
215.04369 7.0 7
223.07336 12.0 12
225.04559 9.0 9
225.06485 6.0 6
226.06767 9.0 9
229.04143 73.0 73
229.05849 13.0 13
230.01424 12.0 12
231.04031 14.0 14
231.05099 11.0 11
231.07176 9.0 9
238.06723 7.0 7
239.06894 25.0 25
239.07886 19.0 19
239.82602 7.0 7
240.06482 11.0 11
241.09523 11.0 11
242.03033 8.0 8
242.04652 14.0 14
242.05847 52.0 52
243.01631 16.0 16
243.03577 18.0 18
245.02295 8.0 8
250.80841 11.0 11
253.05951 7.0 7
253.06889 9.0 9
253.0791 6.0 6
254.08722 10.0 10
255.06459 55.0 55
256.05841 12.0 12
256.07468 73.0 73
258.07437 11.0 11
261.03418 6.0 6
264.08932 12.0 12
267.03729 7.0 7
267.06494 192.0 192
268.02985 7.0 7
268.06335 9.0 9
268.07748 19.0 19
269.0437 44.0 44
269.07587 11.0 11
270.05258 30.0 30
271.03653 13.0 13
271.05655 58.0 58
272.0817 7.0 7
277.08957 6.0 6
277.24927 7.0 7
279.04456 7.0 7
279.05502 24.0 24
279.06421 62.0 62
281.04379 32.0 32
281.08401 42.0 42
283.05865 581.0 580
283.14752 7.0 7
283.27765 10.0 10
284.06158 155.0 155
284.07458 48.0 48
285.05157 8.0 8
285.0755 7.0 7
293.06696 14.0 14
293.07761 11.0 11
294.05002 8.0 8
295.04584 29.0 29
295.06219 76.0 76
295.08356 27.0 27
295.10193 6.0 6
296.05029 17.0 17
296.06836 9.0 9
296.09027 6.0 6
297.10876 7.0 7
298.03604 15.0 15
299.06485 10.0 10
303.06842 9.0 9
305.07098 19.0 19
305.07843 7.0 7
307.05511 11.0 11
307.0726 16.0 16
308.05258 11.0 11
308.0657 52.0 52
309.04901 13.0 13
309.06421 50.0 50
309.08295 46.0 46
309.15692 6.0 6
310.05685 6.0 6
310.07712 37.0 37
313.05222 14.0 14
313.06516 9.0 9
313.08286 13.0 13
313.91953 7.0 7
314.06952 10.0 10
317.80804 7.0 7
319.06097 14.0 14
319.07541 9.0 9
320.04474 7.0 7
321.06207 9.0 9
321.08527 12.0 12
322.04745 6.0 6
322.06348 7.0 7
322.07849 9.0 9
323.0528 8.0 8
323.08603 25.0 25
323.10678 8.0 8
333.08374 11.0 11
334.0795 7.0 7
336.99777 9.0 9
340.35074 8.0 8
349.06641 10.0 10
351.07248 12.0 12
358.98425 6.0 6
392.7764 8.0 8
//