MassBank Record: MSBNK-RIKEN-PR301461
ACCESSION: MSBNK-RIKEN-PR301461
RECORD_TITLE: 7-Hydroxymitragynine; 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$NAME: 7-Hydroxymitragynine
CH$COMPOUND_CLASS: Corynanthean-type alkaloids
CH$FORMULA: C23H30N2O5
CH$EXACT_MASS: 414.502
CH$SMILES: CC[C@H]1CN2CC[C@@]3(O)C(=NC4=C3C(OC)=CC=C4)[C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC
CH$IUPAC: InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/b16-13+/t14-,15-,18-,23-/m0/s1
CH$LINK: INCHIKEY
RYENLSMHLCNXJT-ZHOKILCHSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.260783
AC$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$FOCUSED_ION: PRECURSOR_M/Z 415.2227485
PK$SPLASH: splash10-004j-0910000000-8a14bfaec95f6e2ca266
PK$NUM_PEAK: 268
PK$PEAK: m/z int. rel.int.
56.04986 18.0 18
75.03564 13.0 13
75.04572 28.0 28
77.03785 15.0 15
82.03017 7.0 7
84.08466 8.0 8
86.45494 9.0 9
92.02786 6.0 6
92.05651 7.0 7
94.04299 8.0 8
98.90426 6.0 6
104.04791 43.0 43
104.05526 7.0 7
105.03549 17.0 17
105.05311 6.0 6
105.06377 7.0 7
105.07835 6.0 6
106.06578 18.0 18
107.04671 5.0 5
108.04402 9.0 9
110.09642 144.0 144
110.10743 10.0 10
114.48786 7.0 7
115.05196 26.0 26
116.04977 59.0 59
116.05939 23.0 23
116.6973 5.0 5
117.04986 7.0 7
117.05865 28.0 28
117.07045 17.0 17
117.07993 7.0 7
118.06077 10.0 10
118.08276 5.0 5
119.02954 7.0 7
119.0352 11.0 11
119.05776 7.0 7
119.07381 18.0 18
120.04707 19.0 19
120.06043 11.0 11
120.07835 7.0 7
121.98909 8.0 8
122.05663 15.0 15
122.07053 13.0 13
122.08962 5.0 5
122.09642 5.0 5
123.08897 7.0 7
124.08173 7.0 7
124.10464 7.0 7
124.1165 11.0 11
126.05092 7.0 7
126.90483 6.0 6
127.05743 16.0 16
127.07297 5.0 5
129.05298 11.0 11
129.06308 42.0 42
130.06384 106.0 106
130.45377 5.0 5
131.06297 18.0 18
131.07259 20.0 20
132.04349 42.0 42
132.07835 11.0 11
132.08548 12.0 12
133.04703 29.0 29
133.05348 47.0 47
133.08694 8.0 8
134.03696 7.0 7
134.04791 17.0 17
134.05965 61.0 61
134.09941 17.0 17
135.0417 8.0 8
136.07329 7.0 7
138.05847 6.0 6
139.05693 13.0 13
139.06908 7.0 7
139.07611 12.0 12
143.06612 10.0 10
143.07463 33.0 33
144.03952 5.0 5
144.0674 9.0 9
144.0799 79.0 79
145.05923 16.0 16
145.06937 18.0 18
145.08345 14.0 14
146.05499 60.0 60
146.06056 179.0 179
146.09438 11.0 11
147.06905 382.0 382
147.09889 6.0 6
148.06052 6.0 6
148.07468 65.0 65
149.04887 22.0 22
150.05801 16.0 16
152.06638 30.0 30
154.06621 19.0 19
154.12323 7.0 7
155.07365 7.0 7
156.04904 13.0 13
156.06361 10.0 10
157.03645 7.0 7
157.05342 39.0 39
158.06248 21.0 21
159.03012 6.0 6
159.06631 11.0 11
159.07414 16.0 16
160.03107 7.0 7
160.06351 14.0 14
160.08078 16.0 16
161.04686 22.0 22
161.08344 13.0 13
162.05658 71.0 71
162.09154 131.0 131
162.10364 17.0 17
163.04971 5.0 5
163.09691 27.0 27
163.18332 7.0 7
164.07816 5.0 5
167.06697 20.0 20
167.08517 5.0 5
168.08591 6.0 6
168.09901 7.0 7
169.04851 8.0 8
169.09375 7.0 7
170.06001 17.0 17
170.09537 5.0 5
172.05991 5.0 5
172.07692 94.0 94
172.08768 11.0 11
172.99536 6.0 6
173.08687 5.0 5
173.39915 6.0 6
174.04823 42.0 42
174.06615 7.0 7
174.08778 13.0 13
175.03188 12.0 12
175.04137 16.0 16
175.06311 1000.0 999
175.08627 8.0 8
176.04587 7.0 7
176.06537 115.0 115
176.07991 17.0 17
177.06462 6.0 6
179.09448 8.0 8
181.45905 8.0 8
183.05765 17.0 17
183.07097 24.0 24
183.09392 7.0 7
184.0643 6.0 6
184.07462 19.0 19
184.09163 8.0 8
185.8468 7.0 7
186.09656 17.0 17
187.06404 13.0 13
187.07199 9.0 9
188.06961 10.0 10
188.0985 8.0 8
188.10553 23.0 23
190.06737 5.0 5
190.08594 289.0 289
191.0961 51.0 51
194.10818 6.0 6
195.06458 7.0 7
196.07884 6.0 6
197.07552 24.0 24
198.07703 21.0 21
198.08914 67.0 67
199.08098 21.0 21
200.09096 7.0 7
200.10704 10.0 10
201.073 18.0 18
207.12508 8.0 8
208.08159 11.0 11
209.08505 5.0 5
210.07892 5.0 5
210.12622 6.0 6
211.07162 11.0 11
211.084 39.0 39
212.07059 6.0 6
212.07872 12.0 12
212.09239 13.0 13
212.10466 24.0 24
213.06396 6.0 6
213.09402 8.0 8
213.10562 11.0 11
214.09712 15.0 15
215.07919 5.0 5
218.09705 8.0 8
221.08633 6.0 6
221.10533 7.0 7
222.07323 12.0 12
223.09572 22.0 22
223.14401 6.0 6
223.47072 10.0 10
224.1048 7.0 7
224.13026 8.0 8
225.09705 6.0 6
225.10594 6.0 6
226.11336 5.0 5
226.31227 7.0 7
227.10526 5.0 5
227.11734 22.0 22
227.12787 22.0 22
228.14189 6.0 6
229.08655 6.0 6
231.10866 7.0 7
233.0881 8.0 8
235.09656 5.0 5
236.10591 12.0 12
237.09132 11.0 11
237.10092 13.0 13
237.10889 9.0 9
238.10248 14.0 14
238.11526 8.0 8
238.1342 5.0 5
238.84514 5.0 5
239.09645 5.0 5
239.11064 6.0 6
239.11974 13.0 13
239.12964 6.0 6
240.11768 5.0 5
249.0502 6.0 6
249.10582 5.0 5
250.07201 5.0 5
251.11865 50.0 50
252.11659 30.0 30
252.12953 12.0 12
252.14288 6.0 6
252.47227 5.0 5
253.13216 10.0 10
261.10135 7.0 7
262.11374 14.0 14
263.1055 5.0 5
263.12708 10.0 10
265.10007 13.0 13
265.11136 6.0 6
265.12833 64.0 64
265.13934 57.0 57
265.15033 11.0 11
266.12109 5.0 5
266.13696 6.0 6
267.10651 13.0 13
267.11856 5.0 5
267.13699 6.0 6
277.05652 9.0 9
277.12756 6.0 6
279.14169 6.0 6
279.16251 10.0 10
280.09995 6.0 6
280.14453 6.0 6
281.15097 10.0 10
281.16788 35.0 35
282.16153 7.0 7
290.13776 16.0 16
293.07544 5.0 5
293.10172 5.0 5
294.10434 12.0 12
299.17365 5.0 5
319.1015 5.0 5
319.11783 5.0 5
321.12759 5.0 5
335.14838 11.0 11
347.14499 6.0 6
349.15332 5.0 5
352.12677 5.0 5
381.17267 72.0 72
381.18542 50.0 50
382.17487 17.0 17
383.19962 6.0 6
389.61017 8.0 8
//