MassBank Record: MSBNK-RIKEN-PR300810
ACCESSION: MSBNK-RIKEN-PR300810
RECORD_TITLE: Isocorydine; 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$NAME: Isocorydine
CH$COMPOUND_CLASS: Aporphines
CH$FORMULA: C20H23NO4
CH$EXACT_MASS: 341.407
CH$SMILES: COC1=C(O)C2=C(C[C@@H]3N(C)CCC4=CC(OC)=C(OC)C2=C34)C=C1
CH$IUPAC: InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1
CH$LINK: INCHIKEY
QELDJEKNFOQJOY-ZDUSSCGKSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.916
AC$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$FOCUSED_ION: PRECURSOR_M/Z 342.1699847
PK$SPLASH: splash10-0006-0095000000-1aaf9d434d27dfe9bb0e
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
165.07442 6.0 6
178.07735 6.0 6
189.07138 6.0 6
190.07759 13.0 13
191.08597 45.0 45
192.09435 9.0 9
193.06873 7.0 7
194.07603 11.0 11
202.07826 6.0 6
203.08847 7.0 7
205.06691 7.0 7
206.07481 20.0 20
207.08151 27.0 27
208.09067 32.0 32
209.09528 7.0 7
210.0699 5.0 5
218.07947 8.0 8
219.08333 30.0 30
220.08507 11.0 11
220.09395 5.0 5
221.05757 9.0 9
221.09378 14.0 14
221.10104 5.0 5
222.06502 12.0 12
222.10529 6.0 6
223.10927 10.0 10
231.08519 12.0 12
232.08389 5.0 5
233.09595 5.0 5
234.06522 9.0 9
235.07695 40.0 40
236.08371 135.0 135
237.09097 54.0 54
238.06583 22.0 22
238.09349 8.0 8
246.07657 6.0 6
247.07518 82.0 82
248.08438 164.0 164
249.0549 5.0 5
249.08978 48.0 48
250.0943 10.0 10
251.10829 63.0 63
252.10735 11.0 11
253.08595 29.0 29
254.09267 9.0 9
261.09283 7.0 7
262.09842 8.0 8
263.06519 15.0 15
263.07816 10.0 10
264.08014 172.0 172
265.08615 135.0 135
266.09006 25.0 25
267.10355 24.0 24
268.10614 8.0 8
278.10068 6.0 6
279.10284 455.0 455
280.10861 186.0 186
281.08401 64.0 64
281.11603 25.0 25
282.08444 17.0 17
282.11578 7.0 7
296.10626 109.0 109
297.10751 20.0 20
311.12912 257.0 257
312.13388 56.0 56
313.12869 5.0 5
313.13797 5.0 5
342.17007 1000.0 999
342.22327 29.0 29
//