MassBank Record: MSBNK-RIKEN-PR306634
ACCESSION: MSBNK-RIKEN-PR306634
RECORD_TITLE: Dihydrohesperetin-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$NAME: Dihydrohesperetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid O-glycosides
CH$FORMULA: C28H36O15
CH$EXACT_MASS: 612.581
CH$SMILES: COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1
CH$IUPAC: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3
CH$LINK: INCHIKEY
ITVGXXMINPYUHD-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.07335
AC$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$FOCUSED_ION: PRECURSOR_M/Z 611.19814404783
PK$SPLASH: splash10-0gdi-0940000000-411dad7e6211620eaac7
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
68.99361 7.0 7
72.99149 12.0 12
83.01015 6.0 6
83.01656 8.0 8
89.02131 5.0 5
93.85645 5.0 5
95.00517 5.0 5
96.021 11.0 11
96.08975 7.0 7
101.0241 20.0 20
102.79773 7.0 7
105.78179 9.0 9
107.04794 5.0 5
108.01811 14.0 14
113.02116 6.0 6
117.03532 8.0 8
121.02618 10.0 10
122.03559 6.0 6
123.04121 18.0 18
124.01366 75.0 75
125.02284 646.0 645
126.01853 22.0 22
126.02701 69.0 69
134.03662 57.0 57
135.04016 28.0 28
135.04576 22.0 22
136.04625 6.0 6
137.02614 5.0 5
138.02789 20.0 20
145.03209 7.0 7
145.06313 8.0 8
147.04312 11.0 11
149.01776 13.0 13
149.02631 26.0 26
149.05667 20.0 20
149.06601 9.0 9
150.06644 10.0 10
151.00217 220.0 220
151.03421 6.0 6
152.00963 340.0 340
152.04755 5.0 5
153.01392 58.0 58
159.03664 8.0 8
159.04709 12.0 12
160.0459 12.0 12
161.01086 5.0 5
161.05788 6.0 6
162.02937 17.0 17
163.04202 6.0 6
165.01735 55.0 55
165.05405 6.0 6
166.02591 1000.0 999
167.01276 6.0 6
167.02579 46.0 46
167.03206 115.0 115
168.02158 5.0 5
168.03041 10.0 10
168.04024 32.0 32
172.08624 51.0 51
173.05382 19.0 19
173.06187 19.0 19
175.03375 9.0 9
175.07204 12.0 12
176.04259 7.0 7
176.07582 5.0 5
177.01614 10.0 10
177.05823 18.0 18
178.06168 10.0 10
179.03348 24.0 24
180.04338 5.0 5
185.06284 6.0 6
187.03812 13.0 13
187.04855 8.0 8
189.05002 7.0 7
190.02696 5.0 5
191.03206 12.0 12
192.00128 5.0 5
193.00867 12.0 12
194.01881 5.0 5
196.02721 10.0 10
199.07547 6.0 6
200.07996 121.0 121
201.04315 5.0 5
201.05431 45.0 45
201.08282 12.0 12
202.06265 115.0 115
202.0722 23.0 23
203.03285 6.0 6
203.0582 6.0 6
204.04155 82.0 82
205.01978 10.0 10
205.04173 5.0 5
205.04918 5.0 5
206.02243 5.0 5
206.39186 7.0 7
206.87318 5.0 5
214.06512 8.0 8
214.07661 6.0 6
216.06856 14.0 14
216.07697 7.0 7
217.0768 12.0 12
219.01555 5.0 5
219.0602 43.0 43
219.0715 17.0 17
220.06291 23.0 23
225.05359 5.0 5
226.05542 24.0 24
226.06686 6.0 6
228.06651 11.0 11
232.04195 6.0 6
235.0829 6.0 6
235.10074 5.0 5
240.08888 6.0 6
241.08272 31.0 31
242.04791 5.0 5
243.06364 12.0 12
244.07188 366.0 366
245.07504 33.0 33
245.09232 7.0 7
248.07549 5.0 5
252.66895 6.0 6
257.05164 5.0 5
259.08972 17.0 17
260.88995 6.0 6
261.08038 5.0 5
269.04132 13.0 13
269.05368 9.0 9
270.04605 14.0 14
270.05777 11.0 11
271.0527 16.0 16
273.07053 8.0 8
285.06699 16.0 16
285.08063 29.0 29
286.07654 6.0 6
286.21823 6.0 6
287.05276 13.0 13
287.08945 5.0 5
288.06259 175.0 175
289.0611 22.0 22
289.08215 17.0 17
290.07529 6.0 6
302.06357 7.0 7
303.07419 48.0 48
303.08603 124.0 124
304.0856 27.0 27
304.09717 22.0 22
305.07709 6.0 6
305.09311 5.0 5
312.06665 7.0 7
315.08911 8.0 8
327.08728 9.0 9
342.06979 5.0 5
342.09467 6.0 6
//