MassBank Record: MSBNK-RIKEN-PR305713
ACCESSION: MSBNK-RIKEN-PR305713
RECORD_TITLE: isosakuranetin-7-O-neohesperidoside; 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$NAME: isosakuranetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C28H34O14
CH$EXACT_MASS: 594.566
CH$SMILES: COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
CH$IUPAC: InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3
CH$LINK: INCHIKEY
NLAWPKPYBMEWIR-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.421867
AC$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$FOCUSED_ION: PRECURSOR_M/Z 593.18757934783
PK$SPLASH: splash10-0gw0-0790000000-a4596d96d6e9028a30c7
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
63.02208 12.0 12
64.99703 10.0 10
65.00465 8.0 8
66.00523 8.0 8
83.00913 28.0 28
87.0433 10.0 10
106.04423 8.0 8
107.01189 121.0 121
108.0151 7.0 7
108.02024 13.0 13
108.98811 13.0 13
109.0215 7.0 7
119.04426 10.0 10
119.04977 10.0 10
119.05678 14.0 14
120.02293 8.0 8
121.99688 8.0 8
122.00587 10.0 10
125.01793 48.0 48
125.3309 7.0 7
133.02777 8.0 8
135.00832 21.0 21
136.01395 78.0 78
137.01755 20.0 20
142.04791 7.0 7
145.03337 11.0 11
149.02385 17.0 17
150.00563 10.0 10
151.00224 675.0 674
151.02095 11.0 11
151.99863 21.0 21
152.00658 59.0 59
152.99409 7.0 7
160.01744 13.0 13
160.05391 8.0 8
162.993 8.0 8
162.99898 10.0 10
163.00752 8.0 8
163.03889 10.0 10
164.01068 709.0 708
165.00902 65.0 65
165.01944 31.0 31
165.35146 8.0 8
165.35995 7.0 7
166.01407 10.0 10
169.06738 10.0 10
172.05278 9.0 9
172.0592 10.0 10
173.05846 7.0 7
175.00398 7.0 7
175.06892 37.0 37
175.07597 105.0 105
176.01346 8.0 8
176.08501 12.0 12
177.00713 20.0 20
177.01505 63.0 63
181.06566 7.0 7
182.07117 9.0 9
182.07915 10.0 10
183.0435 19.0 19
183.0634 8.0 8
185.04681 10.0 10
186.03348 69.0 69
186.06166 11.0 11
187.03262 8.0 8
187.04089 16.0 16
189.40735 8.0 8
193.00989 8.0 8
197.05954 59.0 59
197.09787 19.0 19
198.03259 7.0 7
198.06674 106.0 106
199.04219 8.0 8
199.07439 57.0 57
200.04225 13.0 13
200.07935 8.0 8
201.036 7.0 7
201.05626 104.0 104
202.04851 8.0 8
202.05841 36.0 36
203.02824 9.0 9
203.06328 16.0 16
205.0181 9.0 9
211.03789 28.0 28
213.08694 14.0 14
213.09659 8.0 8
213.33105 9.0 9
214.06253 10.0 10
215.0327 8.0 8
217.08403 59.0 59
217.09555 26.0 26
218.017 10.0 10
218.07677 10.0 10
218.08884 16.0 16
218.46289 8.0 8
219.02403 11.0 11
219.08821 12.0 12
224.04616 8.0 8
225.04335 12.0 12
225.05994 10.0 10
226.05376 44.0 44
226.06151 143.0 143
226.18169 14.0 14
227.02467 12.0 12
227.0605 8.0 8
227.07083 32.0 32
227.845 8.0 8
228.03912 23.0 23
228.04765 16.0 16
237.05862 9.0 9
239.02931 8.0 8
241.04971 95.0 95
241.06798 32.0 32
241.08458 215.0 215
242.06009 8.0 8
242.08305 36.0 36
242.09479 18.0 18
243.0563 120.0 120
243.06865 93.0 93
243.08661 7.0 7
245.05315 7.0 7
253.04845 7.0 7
255.05721 21.0 21
255.07031 8.0 8
257.07742 8.0 8
257.08923 8.0 8
269.04105 34.0 34
269.07556 18.0 18
270.05219 391.0 391
271.04303 8.0 8
271.05997 58.0 58
272.06363 8.0 8
277.15533 10.0 10
280.04095 12.0 12
283.04984 19.0 19
283.06311 11.0 11
284.06204 10.0 10
284.19687 9.0 9
285.07477 1000.0 999
286.07855 176.0 176
286.1041 12.0 12
287.06674 14.0 14
287.08142 35.0 35
294.06024 13.0 13
296.05884 9.0 9
309.08231 8.0 8
310.086 8.0 8
312.06247 13.0 13
327.08231 8.0 8
411.98712 14.0 14
565.09589 8.0 8
//