MassBank Record: MSBNK-RIKEN-PR300136
ACCESSION: MSBNK-RIKEN-PR300136
RECORD_TITLE: Humantenine; 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$NAME: Humantenine
CH$COMPOUND_CLASS: Gelsemium alkaloids
CH$FORMULA: C21H26N2O3
CH$EXACT_MASS: 354.45
CH$SMILES: CON1C(=O)[C@@]2(C[C@H]3[C@H]4CO[C@H]2C[C@@H]4\C(CN3C)=C\C)C2=CC=CC=C12
CH$IUPAC: InChI=1S/C21H26N2O3/c1-4-13-11-22(2)18-10-21(19-9-14(13)15(18)12-26-19)16-7-5-6-8-17(16)23(25-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/b13-4+/t14-,15+,18+,19+,21+/m1/s1
CH$LINK: INCHIKEY
SJKRPUOXUNOPOP-HEXYGZIHSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.632933
AC$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$FOCUSED_ION: PRECURSOR_M/Z 355.2016192
PK$SPLASH: splash10-00di-0920000000-b38d808a9a11a39c2c30
PK$NUM_PEAK: 431
PK$PEAK: m/z int. rel.int.
55.05735 9.0 9
56.0519 10.0 10
66.03645 5.0 5
67.04057 8.0 8
67.1871 8.0 8
68.04184 6.0 6
68.04919 21.0 21
69.07279 9.0 9
70.06721 50.0 50
72.06244 7.0 7
77.03939 35.0 35
78.03716 6.0 6
79.0289 6.0 6
79.04118 6.0 6
79.05157 40.0 40
79.05841 16.0 16
79.97685 6.0 6
80.61417 6.0 6
81.05731 6.0 6
81.06794 21.0 21
82.06838 48.0 48
83.07909 8.0 8
84.04566 8.0 8
84.06767 6.0 6
84.07584 8.0 8
84.08679 13.0 13
86.04256 8.0 8
86.05952 17.0 17
90.02847 6.0 6
90.04224 8.0 8
91.0546 89.0 89
91.31338 7.0 7
92.05088 22.0 22
92.05814 7.0 7
93.05557 78.0 78
93.06644 23.0 23
93.07221 35.0 35
94.05606 18.0 18
94.06439 117.0 117
95.05038 9.0 9
95.07432 19.0 19
95.08993 10.0 10
96.07434 20.0 20
96.08157 72.0 72
98.09911 19.0 19
100.07752 13.0 13
100.2558 5.0 5
103.04294 12.0 12
103.05128 34.0 34
103.05714 7.0 7
104.05386 12.0 12
104.06103 9.0 9
105.06999 118.0 118
106.06524 58.0 58
106.07789 5.0 5
107.04681 6.0 6
107.05897 6.0 6
107.07385 251.0 251
108.0809 533.0 532
109.04668 5.0 5
109.06063 26.0 26
109.0679 10.0 10
109.08561 62.0 62
109.10243 6.0 6
110.09513 95.0 95
110.74673 5.0 5
114.04541 7.0 7
115.0556 49.0 49
116.05124 17.0 17
116.05955 12.0 12
116.06537 6.0 6
117.05305 16.0 16
117.06182 25.0 25
117.06802 32.0 32
118.01797 6.0 6
118.06188 27.0 27
118.07111 16.0 16
119.05576 9.0 9
119.07296 44.0 44
119.08683 53.0 53
120.01958 6.0 6
120.03191 9.0 9
120.05608 11.0 11
120.06723 8.0 8
120.08128 767.0 766
120.12338 13.0 13
121.06898 15.0 15
121.08691 288.0 288
121.10059 20.0 20
121.64886 7.0 7
122.05717 14.0 14
122.09654 1000.0 999
123.07575 5.0 5
123.10062 150.0 150
124.10297 7.0 7
124.11208 22.0 22
126.08948 7.0 7
127.05264 15.0 15
128.01172 5.0 5
128.04825 99.0 99
128.05824 34.0 34
128.06462 41.0 41
129.0511 6.0 6
129.06651 24.0 24
129.07288 48.0 48
130.06369 143.0 143
131.05789 19.0 19
131.07442 68.0 68
132.03317 19.0 19
132.0437 238.0 238
132.07823 106.0 106
133.04926 37.0 37
133.06827 17.0 17
133.08647 82.0 82
133.23032 7.0 7
134.05249 5.0 5
134.06096 23.0 23
134.09662 443.0 443
135.06456 20.0 20
135.06931 10.0 10
135.0943 26.0 26
135.10246 55.0 55
135.11458 9.0 9
135.35567 8.0 8
136.0773 34.0 34
136.11102 302.0 302
137.08261 39.0 39
137.1153 45.0 45
138.08575 10.0 10
138.11545 7.0 7
138.12978 14.0 14
139.04585 8.0 8
139.05537 16.0 16
140.05515 5.0 5
141.05589 7.0 7
142.06189 31.0 31
142.07266 10.0 10
143.08652 5.0 5
144.05489 11.0 11
144.08032 113.0 113
145.02005 8.0 8
145.04422 6.0 6
145.06943 6.0 6
145.08287 21.0 21
145.08722 15.0 15
146.0235 10.0 10
146.06061 42.0 42
146.08119 8.0 8
146.09662 161.0 161
147.07103 24.0 24
147.08777 6.0 6
147.09535 28.0 28
147.1046 18.0 18
148.06174 10.0 10
148.10786 28.0 28
148.11569 51.0 51
148.96573 5.0 5
149.09781 8.0 8
149.11061 12.0 12
149.12459 7.0 7
149.18304 5.0 5
150.04555 6.0 6
150.08479 45.0 45
150.09253 66.0 66
150.13002 48.0 48
151.0451 26.0 26
151.09535 28.0 28
152.07124 6.0 6
152.08575 6.0 6
152.10492 38.0 38
152.13866 7.0 7
153.06895 19.0 19
153.0786 8.0 8
153.10332 6.0 6
154.06093 47.0 47
154.07207 17.0 17
156.04227 8.0 8
156.08517 44.0 44
157.07939 6.0 6
158.0528 27.0 27
158.06281 70.0 70
158.0974 43.0 43
159.08713 5.0 5
159.10327 16.0 16
159.11086 6.0 6
159.18478 6.0 6
160.08281 7.0 7
160.10619 35.0 35
160.11401 50.0 50
161.07172 9.0 9
161.11722 13.0 13
162.09734 8.0 8
162.13055 16.0 16
162.79736 6.0 6
163.09634 7.0 7
163.10194 20.0 20
164.09753 29.0 29
164.10672 56.0 56
165.04567 9.0 9
165.05678 31.0 31
165.06949 45.0 45
165.10994 8.0 8
166.06398 69.0 69
166.08339 5.0 5
166.11777 8.0 8
167.06577 39.0 39
167.07384 64.0 64
167.08597 5.0 5
168.0661 16.0 16
168.07843 98.0 98
169.04692 17.0 17
169.08591 23.0 23
169.27443 7.0 7
169.80832 7.0 7
170.03581 7.0 7
170.06026 15.0 15
170.09718 34.0 34
172.07501 16.0 16
173.12079 9.0 9
174.02887 7.0 7
176.10603 29.0 29
177.05214 5.0 5
177.07295 12.0 12
177.10748 16.0 16
178.06282 68.0 68
178.07022 38.0 38
178.10715 13.0 13
178.11911 52.0 52
178.12991 37.0 37
179.06789 10.0 10
179.07941 15.0 15
179.08881 29.0 29
179.14111 8.0 8
180.07782 98.0 98
180.11571 7.0 7
180.1409 6.0 6
181.07117 13.0 13
181.08099 30.0 30
181.09042 20.0 20
182.05994 22.0 22
182.07634 11.0 11
182.09122 12.0 12
182.1004 14.0 14
183.06145 22.0 22
183.07004 50.0 50
183.10098 13.0 13
183.10886 5.0 5
184.07845 41.0 41
184.11115 8.0 8
185.08255 10.0 10
186.05127 7.0 7
186.12871 11.0 11
187.08463 5.0 5
188.11066 8.0 8
189.14775 6.0 6
190.04941 7.0 7
190.06508 20.0 20
190.12187 6.0 6
191.06734 5.0 5
191.08977 7.0 7
192.07816 32.0 32
192.08867 9.0 9
192.13478 48.0 48
192.14583 10.0 10
192.59697 6.0 6
193.07784 7.0 7
193.08792 58.0 58
194.09195 66.0 66
194.93919 7.0 7
195.06242 7.0 7
195.09958 11.0 11
196.05827 8.0 8
196.07472 20.0 20
196.10905 9.0 9
197.07487 6.0 6
197.09218 7.0 7
197.10658 16.0 16
197.11938 5.0 5
198.07376 13.0 13
198.08559 9.0 9
198.09386 12.0 12
199.08435 10.0 10
201.06772 18.0 18
201.07672 6.0 6
202.08313 22.0 22
202.49895 5.0 5
203.07738 20.0 20
203.09669 16.0 16
204.08449 83.0 83
205.07645 18.0 18
205.10037 9.0 9
205.9326 8.0 8
206.05896 19.0 19
206.08655 7.0 7
206.09746 33.0 33
207.06212 6.0 6
207.08817 16.0 16
207.10696 9.0 9
208.07404 74.0 74
208.09041 10.0 10
208.09924 9.0 9
208.11145 14.0 14
209.08115 16.0 16
209.10857 10.0 10
209.12305 17.0 17
210.07472 6.0 6
210.09123 18.0 18
210.12468 10.0 10
210.13235 7.0 7
211.08743 48.0 48
212.10828 20.0 20
214.06815 13.0 13
214.39368 6.0 6
215.0627 31.0 31
215.07814 11.0 11
215.12621 13.0 13
216.0779 41.0 41
216.09004 10.0 10
217.05943 5.0 5
217.0831 88.0 88
217.09575 23.0 23
218.08975 26.0 26
218.09917 10.0 10
219.05952 9.0 9
219.09027 7.0 7
219.10358 33.0 33
220.06902 15.0 15
220.08316 10.0 10
220.10384 21.0 21
220.11786 10.0 10
221.12857 8.0 8
222.07826 24.0 24
222.09767 43.0 43
222.12894 16.0 16
223.08986 6.0 6
223.10939 6.0 6
223.12263 37.0 37
224.08049 18.0 18
224.10162 18.0 18
224.13742 8.0 8
225.09267 6.0 6
225.10223 10.0 10
225.14357 5.0 5
227.07037 64.0 64
227.09731 5.0 5
227.1344 8.0 8
228.08513 31.0 31
229.07379 12.0 12
229.09799 16.0 16
230.07732 6.0 6
230.09436 36.0 36
230.10199 29.0 29
231.10512 27.0 27
232.06203 8.0 8
232.07339 12.0 12
232.10786 18.0 18
233.08026 25.0 25
234.0858 53.0 53
234.09586 12.0 12
234.11337 7.0 7
234.12712 28.0 28
235.1002 17.0 17
235.12387 31.0 31
236.10271 10.0 10
236.11284 9.0 9
239.11713 34.0 34
240.08879 26.0 26
241.08856 27.0 27
242.08278 8.0 8
242.09496 38.0 38
244.11848 10.0 10
246.06747 16.0 16
246.08165 5.0 5
246.09584 17.0 17
246.12033 6.0 6
246.17809 6.0 6
247.09248 37.0 37
247.10658 5.0 5
247.12434 17.0 17
248.07014 6.0 6
248.11119 10.0 10
248.12669 6.0 6
249.08899 6.0 6
249.10283 10.0 10
250.13206 5.0 5
250.54362 6.0 6
251.10265 7.0 7
251.11794 14.0 14
252.16197 5.0 5
253.13568 9.0 9
256.10367 6.0 6
256.11526 12.0 12
257.40567 5.0 5
259.10126 7.0 7
259.11801 9.0 9
260.11746 5.0 5
262.11981 9.0 9
263.12109 22.0 22
264.15588 7.0 7
265.14325 5.0 5
265.16055 6.0 6
266.15463 12.0 12
275.11667 6.0 6
275.15997 9.0 9
276.13147 6.0 6
277.11646 14.0 14
277.13687 20.0 20
277.17514 7.0 7
278.13443 7.0 7
279.14206 23.0 23
279.15652 13.0 13
280.14688 8.0 8
280.52866 6.0 6
281.1626 11.0 11
293.16162 10.0 10
294.13849 7.0 7
294.72269 6.0 6
295.14252 7.0 7
296.19986 5.0 5
301.42065 5.0 5
308.83286 6.0 6
309.08707 11.0 11
309.16388 200.0 200
310.14767 14.0 14
310.15881 30.0 30
310.17017 38.0 38
311.17026 5.0 5
323.17191 13.0 13
324.18936 19.0 19
337.18851 7.0 7
355.2002 35.0 35
//
