MassBank Record: MSBNK-RIKEN-PR300770
ACCESSION: MSBNK-RIKEN-PR300770
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: splash10-0006-0095000000-468c0140ad3cf329c220
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
165.07173 11.0 11
178.07744 12.0 12
179.08798 10.0 10
180.09016 6.0 6
190.08054 12.0 12
191.0873 45.0 45
192.09377 7.0 7
193.06277 8.0 8
194.07001 15.0 15
202.07727 10.0 10
203.08693 11.0 11
205.06433 7.0 7
206.07301 24.0 24
207.07806 16.0 16
207.08635 11.0 11
208.08467 16.0 16
208.09586 13.0 13
209.09825 6.0 6
218.07544 7.0 7
219.08252 40.0 40
220.08806 15.0 15
221.05984 15.0 15
221.09149 9.0 9
222.06752 9.0 9
223.11337 11.0 11
224.08884 8.0 8
231.07681 7.0 7
233.05725 9.0 9
233.09436 6.0 6
234.07124 12.0 12
235.07129 23.0 23
235.08113 32.0 32
236.0849 144.0 144
237.09041 62.0 62
238.05998 16.0 16
238.07127 16.0 16
247.07628 87.0 87
248.08513 180.0 180
249.05426 7.0 7
249.07329 6.0 6
249.09018 44.0 44
250.09724 12.0 12
251.10928 66.0 66
252.11967 9.0 9
253.08534 18.0 18
262.099 7.0 7
263.06894 16.0 16
263.07974 17.0 17
264.07993 182.0 182
265.08896 148.0 148
266.09454 31.0 31
267.10468 23.0 23
268.1041 8.0 8
278.0993 6.0 6
279.10361 419.0 419
280.10974 192.0 192
281.07971 52.0 52
281.0918 29.0 29
281.11789 22.0 22
282.0864 18.0 18
296.10611 111.0 111
297.11014 25.0 25
299.12875 6.0 6
311.12915 293.0 293
312.13312 68.0 68
342.17178 1000.0 999
342.22498 31.0 31
//