MassBank Record: MSBNK-RIKEN-PR306468
ACCESSION: MSBNK-RIKEN-PR306468
RECORD_TITLE: Hesperetin-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$NAME: Hesperetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C28H34O15
CH$EXACT_MASS: 610.565
CH$SMILES: COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3
CH$LINK: INCHIKEY
ARGKVCXINMKCAZ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.609183
AC$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$FOCUSED_ION: PRECURSOR_M/Z 609.18249394783
PK$SPLASH: splash10-0w29-0971000000-fb7d5a6d73e54849cb20
PK$NUM_PEAK: 209
PK$PEAK: m/z int. rel.int.
65.00385 7.0 7
69.51233 8.0 8
71.01173 12.0 12
73.34697 5.0 5
83.01155 40.0 40
83.01669 9.0 9
83.02296 6.0 6
83.04907 7.0 7
85.21532 8.0 8
87.00603 17.0 17
87.35185 10.0 10
92.02522 5.0 5
99.34984 8.0 8
107.01422 53.0 53
107.51267 5.0 5
107.96805 6.0 6
108.01773 38.0 38
108.02541 12.0 12
120.02052 19.0 19
123.04507 7.0 7
124.01494 37.0 37
125.00391 7.0 7
125.01965 75.0 75
125.02522 106.0 106
125.10786 6.0 6
126.02135 7.0 7
126.02855 12.0 12
126.66234 6.0 6
129.03073 14.0 14
132.02098 6.0 6
134.03482 163.0 163
135.0419 76.0 76
136.01454 126.0 126
136.04369 5.0 5
137.02161 5.0 5
146.04387 6.0 6
148.05292 13.0 13
149.01634 9.0 9
149.0593 62.0 62
150.05881 19.0 19
151.00218 540.0 539
152.00993 74.0 74
155.8358 9.0 9
157.4028 9.0 9
158.03615 56.0 56
160.0135 14.0 14
161.02016 25.0 25
162.03636 6.0 6
164.00981 1000.0 999
165.01538 125.0 125
166.01648 6.0 6
168.0555 9.0 9
171.03886 6.0 6
172.05588 25.0 25
173.01462 7.0 7
173.02946 18.0 18
173.05186 10.0 10
173.06204 36.0 36
174.03023 321.0 321
174.04402 7.0 7
174.99857 29.0 29
175.0345 63.0 63
175.04672 14.0 14
176.00876 5.0 5
176.03589 16.0 16
176.05408 14.0 14
177.01288 43.0 43
177.02715 28.0 28
180.05182 15.0 15
181.67749 9.0 9
183.03954 6.0 6
185.02591 27.0 27
186.06456 15.0 15
187.04176 68.0 68
187.07339 14.0 14
188.00339 9.0 9
188.01318 9.0 9
188.04178 12.0 12
188.05139 34.0 34
189.01558 5.0 5
190.06117 6.0 6
191.06451 14.0 14
191.07994 20.0 20
192.07477 7.0 7
197.0573 8.0 8
198.02789 8.0 8
198.06628 7.0 7
199.03821 286.0 286
200.00999 37.0 37
200.04311 177.0 177
201.01709 208.0 208
201.03493 10.0 10
201.04834 17.0 17
201.05692 10.0 10
202.0218 102.0 102
202.03537 9.0 9
202.05595 8.0 8
203.02547 15.0 15
203.03448 7.0 7
203.063 5.0 5
205.21527 11.0 11
206.01622 6.0 6
211.03485 13.0 13
211.05319 7.0 7
213.05077 38.0 38
214.02109 16.0 16
214.03374 8.0 8
214.05949 95.0 95
214.92719 7.0 7
215.03468 142.0 142
215.06769 55.0 55
216.03264 23.0 23
216.04114 57.0 57
216.0732 6.0 6
217.04424 68.0 68
217.39682 7.0 7
218.056 24.0 24
218.12839 6.0 6
219.02888 9.0 9
224.04478 41.0 41
224.06136 6.0 6
225.05199 27.0 27
227.03152 45.0 45
227.06378 7.0 7
228.03172 5.0 5
229.04117 13.0 13
229.05078 14.0 14
229.94121 14.0 14
230.05666 36.0 36
230.06767 7.0 7
231.03252 9.0 9
231.06335 6.0 6
233.07816 23.0 23
233.09036 6.0 6
233.50467 8.0 8
234.09196 15.0 15
235.01515 7.0 7
239.028 7.0 7
239.04007 24.0 24
239.06888 11.0 11
240.04176 62.0 62
240.07832 12.0 12
240.99872 10.0 10
241.04211 32.0 32
241.05164 122.0 122
242.05589 333.0 333
243.02042 6.0 6
243.03029 25.0 25
243.05539 42.0 42
243.06624 23.0 23
244.03923 5.0 5
244.065 12.0 12
245.07237 5.0 5
248.03709 6.0 6
249.05322 6.0 6
251.03223 5.0 5
255.05417 6.0 6
257.03375 5.0 5
257.04752 41.0 41
257.07788 70.0 70
257.09122 20.0 20
258.05148 74.0 74
258.08069 17.0 17
258.09955 5.0 5
258.28928 6.0 6
259.034 5.0 5
259.05597 23.0 23
260.06274 14.0 14
266.04959 6.0 6
267.02774 31.0 31
268.03192 63.0 63
268.04837 8.0 8
269.04135 51.0 51
272.48511 7.0 7
283.061 19.0 19
283.07928 18.0 18
284.01746 12.0 12
284.06335 13.0 13
285.03485 71.0 71
285.04901 15.0 15
285.07965 17.0 17
285.8837 6.0 6
286.04736 321.0 321
286.79288 6.0 6
286.90625 9.0 9
287.04846 50.0 50
288.0535 12.0 12
293.08469 7.0 7
295.04291 9.0 9
295.06577 11.0 11
299.05676 6.0 6
300.05478 7.0 7
301.07101 350.0 350
302.06952 11.0 11
305.08514 6.0 6
305.09985 10.0 10
305.27515 6.0 6
310.03894 7.0 7
313.06143 6.0 6
315.08575 13.0 13
325.02496 6.0 6
325.06567 6.0 6
325.07706 6.0 6
327.04745 6.0 6
328.05637 5.0 5
344.07684 6.0 6
459.10428 5.0 5
473.11313 8.0 8
596.10236 8.0 8
//