MassBank Record: MSBNK-RIKEN-PR301361
ACCESSION: MSBNK-RIKEN-PR301361
RECORD_TITLE: Pseudocopsinine; 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$NAME: Pseudocopsinine
CH$COMPOUND_CLASS: Aspidospermatan-type alkaloids
CH$FORMULA: C21H26N2O2
CH$EXACT_MASS: 338.451
CH$SMILES: COC(=O)C1CC23CCCN4CCC5(C24)C2=CC=CC=C2NC15C3C
CH$IUPAC: InChI=1S/C21H26N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-4,6-7,13,15,18,22H,5,8-12H2,1-2H3
CH$LINK: INCHIKEY
CZLWGXKWXLVFJU-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.2376
AC$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$FOCUSED_ION: PRECURSOR_M/Z 339.2067045
PK$SPLASH: splash10-000j-4029000000-20668f5f419f8b738af4
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
96.08058 510.0 509
96.09362 6.0 6
97.07964 34.0 34
122.05748 6.0 6
122.08662 7.0 7
144.08224 6.0 6
150.12613 6.0 6
154.08751 9.0 9
166.09335 10.0 10
167.05949 5.0 5
168.08302 11.0 11
168.10197 6.0 6
170.05862 15.0 15
170.06735 8.0 8
180.09554 5.0 5
182.08258 5.0 5
183.06039 6.0 6
184.07391 6.0 6
197.11188 6.0 6
202.08711 23.0 23
208.09373 5.0 5
208.12344 6.0 6
214.05669 6.0 6
216.09531 19.0 19
216.10678 5.0 5
217.10129 17.0 17
217.10934 16.0 16
220.06837 7.0 7
222.12585 16.0 16
223.0546 6.0 6
228.09859 34.0 34
236.10162 7.0 7
236.1445 6.0 6
244.11809 6.0 6
246.11009 5.0 5
250.12247 7.0 7
251.12056 6.0 6
253.08647 9.0 9
253.09731 8.0 8
253.40863 7.0 7
276.15823 7.0 7
277.14014 10.0 10
279.09406 7.0 7
279.14584 7.0 7
279.17825 8.0 8
279.19644 5.0 5
308.18423 6.0 6
309.15073 10.0 10
323.1232 6.0 6
334.87161 8.0 8
339.17023 12.0 12
339.20541 1000.0 999
339.24152 10.0 10
339.2634 6.0 6
//