MassBank Record: MSBNK-RIKEN-PR301393
ACCESSION: MSBNK-RIKEN-PR301393
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: splash10-000i-4249000000-434a9d523137ce2759c8
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
96.06826 6.0 6
96.08041 494.0 494
97.07464 5.0 5
97.08252 17.0 17
97.08961 11.0 11
120.09415 5.0 5
122.09743 6.0 6
123.07132 6.0 6
124.11737 10.0 10
130.06493 6.0 6
132.0394 9.0 9
136.07892 7.0 7
136.11214 6.0 6
144.08015 6.0 6
148.07655 8.0 8
150.87187 6.0 6
154.06941 5.0 5
156.08604 17.0 17
159.03902 6.0 6
168.08487 22.0 22
170.04611 8.0 8
170.06105 49.0 49
179.06635 5.0 5
182.08846 8.0 8
182.11748 6.0 6
184.07431 6.0 6
185.07668 7.0 7
186.09631 7.0 7
186.60803 6.0 6
188.07094 17.0 17
202.07416 8.0 8
202.09128 39.0 39
206.08542 7.0 7
206.09769 18.0 18
207.09422 11.0 11
208.08034 7.0 7
209.99785 8.0 8
211.13194 15.0 15
214.04604 8.0 8
216.07338 8.0 8
216.08621 5.0 5
216.10101 31.0 31
216.11502 8.0 8
217.10918 7.0 7
222.05228 7.0 7
223.12778 5.0 5
228.10663 13.0 13
234.08961 32.0 32
234.09845 12.0 12
234.12759 6.0 6
235.08046 5.0 5
235.08989 6.0 6
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235.41151 6.0 6
236.10143 5.0 5
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237.10931 5.0 5
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244.13551 5.0 5
248.05675 5.0 5
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250.07675 6.0 6
251.13435 5.0 5
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251.16185 8.0 8
262.05811 9.0 9
262.08301 18.0 18
263.14978 10.0 10
265.09775 6.0 6
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277.129 10.0 10
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279.14584 5.0 5
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289.83551 10.0 10
294.10806 6.0 6
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307.173 6.0 6
307.18637 6.0 6
308.15442 7.0 7
310.18918 8.0 8
311.15823 8.0 8
311.17859 10.0 10
339.20706 1000.0 999
339.26779 5.0 5
//
system version 2.2.6-SNAPSHOT