MassBank Record: MSBNK-RIKEN-PR300100
ACCESSION: MSBNK-RIKEN-PR300100
RECORD_TITLE: Koumidine; 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$NAME: Koumidine
CH$COMPOUND_CLASS: Macroline alkaloids
CH$FORMULA: C19H22N2O
CH$EXACT_MASS: 294.398
CH$SMILES: C\C=C1/CN2[C@H]3CC4=C(NC5=CC=CC=C45)[C@@H]2C[C@H]1[C@@H]3CO
CH$IUPAC: InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2+/t13-,15+,17+,18+/m1/s1
CH$LINK: INCHIKEY
VXTDUGOBAOLMED-CPEJFPLXSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.575733
AC$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$FOCUSED_ION: PRECURSOR_M/Z 295.1804898
PK$SPLASH: splash10-0002-0290000000-4bb97c680089974eafae
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
108.07951 29.0 29
110.09222 6.0 6
120.0799 11.0 11
122.09162 8.0 8
129.06767 6.0 6
129.07358 7.0 7
130.05914 7.0 7
131.06932 7.0 7
134.09135 5.0 5
134.09822 6.0 6
138.09203 36.0 36
140.10635 5.0 5
143.06804 5.0 5
144.0797 62.0 62
145.08372 6.0 6
146.09082 15.0 15
146.09679 27.0 27
152.1098 6.0 6
156.07959 28.0 28
156.08783 10.0 10
157.08667 12.0 12
158.09709 22.0 22
164.10861 10.0 10
168.07674 11.0 11
168.0843 19.0 19
169.08395 9.0 9
170.09154 12.0 12
170.10121 17.0 17
180.07436 5.0 5
181.09126 7.0 7
183.09288 5.0 5
193.08714 14.0 14
194.0941 17.0 17
195.10394 7.0 7
206.09055 12.0 12
207.09956 9.0 9
208.11147 13.0 13
217.08173 6.0 6
218.09581 11.0 11
219.09406 6.0 6
220.11703 6.0 6
222.12437 12.0 12
222.13664 17.0 17
223.13171 7.0 7
230.09409 13.0 13
231.10706 9.0 9
233.12431 6.0 6
234.134 8.0 8
235.11595 8.0 8
245.12369 10.0 10
247.12534 13.0 13
248.12154 5.0 5
248.14081 19.0 19
249.15176 8.0 8
260.13809 10.0 10
260.14868 9.0 9
261.14041 8.0 8
263.1499 9.0 9
265.16409 6.0 6
265.17389 19.0 19
266.15076 7.0 7
277.16867 82.0 82
278.16385 11.0 11
278.17621 12.0 12
295.13324 6.0 6
295.18121 1000.0 999
295.23093 29.0 29
//