MassBank Record: MSBNK-RIKEN-PR300805
ACCESSION: MSBNK-RIKEN-PR300805
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: splash10-05rc-0790000000-5f54677f3db9b10305e4
PK$NUM_PEAK: 239
PK$PEAK: m/z int. rel.int.
55.01884 9.0 9
71.33311 5.0 5
115.04741 6.0 6
115.0559 23.0 23
115.06625 5.0 5
127.056 8.0 8
128.0621 8.0 8
128.1308 5.0 5
138.63419 8.0 8
139.05473 17.0 17
141.06781 36.0 36
144.0575 8.0 8
152.04297 6.0 6
152.06258 185.0 185
152.07559 23.0 23
153.05649 15.0 15
153.06996 93.0 93
154.03804 6.0 6
154.0755 21.0 21
154.08171 25.0 25
155.08089 10.0 10
155.09363 11.0 11
158.15889 6.0 6
159.33727 6.0 6
163.05882 5.0 5
164.05434 17.0 17
164.06174 19.0 19
164.06926 17.0 17
165.00191 5.0 5
165.04387 16.0 16
165.07019 968.0 967
165.10521 9.0 9
166.05707 9.0 9
166.07607 328.0 328
166.08789 40.0 40
166.1077 6.0 6
166.14061 10.0 10
167.0489 20.0 20
167.05823 10.0 10
167.0753 32.0 32
167.08241 103.0 103
168.05991 19.0 19
168.09227 11.0 11
171.6441 6.0 6
176.05882 76.0 76
176.06616 63.0 63
176.07802 8.0 8
177.07062 275.0 275
178.04979 19.0 19
178.07809 1000.0 999
179.04332 16.0 16
179.08505 695.0 694
180.05846 28.0 28
180.09196 119.0 119
180.32623 6.0 6
181.06477 199.0 199
181.09802 8.0 8
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182.10471 9.0 9
183.04683 5.0 5
183.06773 13.0 13
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184.04741 10.0 10
184.05923 11.0 11
184.08629 6.0 6
188.0643 16.0 16
188.74734 5.0 5
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190.0955 9.0 9
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192.0144 5.0 5
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209.06642 42.0 42
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215.01118 5.0 5
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217.05983 35.0 35
217.07043 79.0 79
218.0751 175.0 175
219.04115 17.0 17
219.05672 10.0 10
219.07945 359.0 359
220.0195 9.0 9
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220.11896 8.0 8
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221.03932 9.0 9
221.06068 430.0 430
221.09421 33.0 33
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233.09021 11.0 11
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235.04114 11.0 11
235.07628 363.0 363
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248.05244 18.0 18
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296.08652 5.0 5
//