MassBank Record: MSBNK-RIKEN-PR300168
ACCESSION: MSBNK-RIKEN-PR300168
RECORD_TITLE: Koumine; 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$NAME: Koumine
CH$COMPOUND_CLASS: 3-alkylindoles
CH$FORMULA: C20H22N2O
CH$EXACT_MASS: 306.409
CH$SMILES: CN1C[C@@]2(C=C)[C@@H]3C[C@@H]4OC[C@@H]3[C@@H]1C[C@]21C4=NC2=CC=CC=C12
CH$IUPAC: InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17-,19-,20-/m0/s1
CH$LINK: INCHIKEY
VTLYEMHGPMGUOT-XMHJOAAQSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.584467
AC$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$FOCUSED_ION: PRECURSOR_M/Z 307.1804898
PK$SPLASH: splash10-0a4i-0596000000-9593a7dbbe0622232c3b
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
70.06522 31.0 31
79.05355 6.0 6
94.06297 12.0 12
96.08229 17.0 17
108.07491 5.0 5
108.08164 10.0 10
117.06886 10.0 10
120.07944 29.0 29
122.09552 11.0 11
129.06813 8.0 8
130.06432 37.0 37
130.0696 14.0 14
131.07573 7.0 7
132.08394 6.0 6
133.09018 7.0 7
134.08891 6.0 6
134.09874 10.0 10
135.10136 9.0 9
144.07915 19.0 19
146.09845 6.0 6
147.07919 6.0 6
148.11061 10.0 10
155.06831 7.0 7
156.0795 18.0 18
158.09465 21.0 21
167.07178 52.0 52
168.07845 56.0 56
169.08612 15.0 15
170.09253 8.0 8
170.10091 6.0 6
173.08176 6.0 6
176.10678 83.0 83
177.10313 6.0 6
177.11397 9.0 9
179.07037 6.0 6
180.08049 95.0 95
181.08774 92.0 92
182.09404 45.0 45
183.09277 7.0 7
191.07358 8.0 8
192.07907 15.0 15
193.07945 8.0 8
193.09218 11.0 11
194.09648 66.0 66
195.10431 20.0 20
196.07451 29.0 29
196.09908 12.0 12
196.11185 7.0 7
197.07944 47.0 47
197.08987 17.0 17
197.10492 5.0 5
198.08372 6.0 6
204.08017 47.0 47
205.08617 53.0 53
205.09384 27.0 27
206.08772 28.0 28
206.09946 32.0 32
207.10083 27.0 27
208.08878 6.0 6
208.10815 49.0 49
209.10756 18.0 18
210.13452 7.0 7
211.12503 5.0 5
217.08841 56.0 56
218.09586 71.0 71
219.10124 26.0 26
220.11241 177.0 177
221.11583 32.0 32
222.11505 11.0 11
222.13173 12.0 12
223.12604 23.0 23
224.10747 6.0 6
225.11772 7.0 7
225.13791 41.0 41
226.13968 14.0 14
230.09338 16.0 16
230.10507 9.0 9
231.10333 39.0 39
232.10863 42.0 42
232.11784 16.0 16
233.10405 5.0 5
233.11795 19.0 19
234.10883 6.0 6
234.12595 24.0 24
234.14029 5.0 5
235.09326 5.0 5
235.10985 10.0 10
235.12398 27.0 27
235.13487 7.0 7
236.12997 28.0 28
237.13626 6.0 6
238.10448 8.0 8
238.12335 144.0 144
239.12724 30.0 30
242.09506 5.0 5
243.09477 6.0 6
243.10532 10.0 10
244.11035 17.0 17
245.11717 8.0 8
246.10828 6.0 6
246.12651 83.0 83
247.13071 21.0 21
248.12422 6.0 6
248.13885 11.0 11
248.15134 9.0 9
249.13654 9.0 9
250.12186 10.0 10
251.12187 5.0 5
258.12872 11.0 11
261.14148 5.0 5
263.15518 9.0 9
264.13892 15.0 15
276.13577 6.0 6
277.13223 7.0 7
277.16837 29.0 29
278.17596 8.0 8
289.1676 5.0 5
307.14069 16.0 16
307.17966 1000.0 999
307.23022 9.0 9
//