MassBank Record: MSBNK-RIKEN-PR301250
ACCESSION: MSBNK-RIKEN-PR301250
RECORD_TITLE: Senecionine; 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$NAME: Senecionine
CH$COMPOUND_CLASS: Macrolides and analogues
CH$FORMULA: C18H25NO5
CH$EXACT_MASS: 335.4
CH$SMILES: C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
CH$IUPAC: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
CH$LINK: INCHIKEY
HKODIGSRFALUTA-JTLQZVBZSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.796233
AC$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$FOCUSED_ION: PRECURSOR_M/Z 336.1805494
PK$SPLASH: splash10-000i-4905000000-36c070eaf2dffd1a1a04
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
55.05331 6.0 6
56.04811 6.0 6
65.03374 7.0 7
66.92325 10.0 10
67.03503 6.0 6
67.05334 16.0 16
68.0498 24.0 24
68.0598 12.0 12
70.78397 7.0 7
77.03555 5.0 5
77.03963 19.0 19
78.03453 14.0 14
78.04717 12.0 12
79.05527 33.0 33
80.05029 36.0 36
81.05634 17.0 17
81.06274 14.0 14
81.06929 38.0 38
81.21509 7.0 7
82.06414 19.0 19
82.07194 8.0 8
83.04721 7.0 7
83.08396 10.0 10
91.0539 47.0 47
91.06244 9.0 9
92.04752 7.0 7
93.07189 87.0 87
93.6316 7.0 7
94.06522 447.0 447
95.04848 9.0 9
95.05967 8.0 8
95.07138 16.0 16
95.08595 16.0 16
96.08044 180.0 180
97.0834 13.0 13
97.10445 14.0 14
98.04222 6.0 6
98.06675 7.0 7
99.04739 8.0 8
100.57496 13.0 13
101.0591 6.0 6
103.05611 88.0 88
104.0583 10.0 10
105.05936 7.0 7
105.07349 18.0 18
105.51807 7.0 7
107.07395 21.0 21
107.08514 54.0 54
107.09341 16.0 16
108.08201 104.0 104
109.06282 46.0 46
109.07892 11.0 11
109.08757 6.0 6
109.09773 8.0 8
109.10345 7.0 7
109.19076 6.0 6
110.06625 12.0 12
110.09816 65.0 65
111.07674 26.0 26
111.10133 16.0 16
117.0564 6.0 6
118.06599 76.0 76
120.05982 21.0 21
120.08083 659.0 658
120.9359 6.0 6
121.06113 27.0 27
121.07745 15.0 15
121.08549 51.0 51
121.09156 38.0 38
121.31552 9.0 9
121.5554 6.0 6
122.08633 12.0 12
122.09689 77.0 77
123.1032 24.0 24
125.08535 17.0 17
125.09428 73.0 73
127.17554 6.0 6
135.0818 27.0 27
137.09297 7.0 7
138.07544 23.0 23
138.09012 488.0 488
138.10307 38.0 38
139.07809 14.0 14
139.08885 8.0 8
139.1013 17.0 17
140.08411 6.0 6
140.1051 31.0 31
145.09195 7.0 7
146.10013 6.0 6
148.1111 11.0 11
149.1326 11.0 11
153.0576 6.0 6
153.07034 7.0 7
153.08994 156.0 156
154.09543 21.0 21
156.10252 11.0 11
163.0717 6.0 6
164.1096 9.0 9
175.13803 17.0 17
180.96373 6.0 6
181.0938 10.0 10
190.1219 15.0 15
197.02084 7.0 7
205.14677 8.0 8
205.21181 11.0 11
220.11612 8.0 8
220.12814 45.0 45
220.13934 8.0 8
232.10965 6.0 6
234.15056 8.0 8
234.37627 8.0 8
238.14388 17.0 17
239.98843 6.0 6
241.02327 8.0 8
241.07063 6.0 6
241.3488 8.0 8
248.14317 7.0 7
248.1727 7.0 7
290.15637 7.0 7
290.1702 18.0 18
290.18262 12.0 12
292.99527 7.0 7
308.12503 10.0 10
308.15466 16.0 16
308.18668 372.0 372
308.20078 89.0 89
309.19083 60.0 60
310.17834 7.0 7
310.49658 6.0 6
311.4455 8.0 8
318.17331 7.0 7
336.091 7.0 7
336.14624 8.0 8
336.18051 1000.0 999
//
system version 2.2.8-SNAPSHOT