MassBank Record: MSBNK-RIKEN-PR300825
ACCESSION: MSBNK-RIKEN-PR300825
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: splash10-054o-0890000000-81f80759525741032e07
PK$NUM_PEAK: 240
PK$PEAK: m/z int. rel.int.
55.01626 12.0 12
103.062 5.0 5
115.05241 14.0 14
115.06165 9.0 9
129.06461 6.0 6
129.07336 6.0 6
139.05246 14.0 14
141.06726 20.0 20
141.07303 20.0 20
142.0697 6.0 6
151.05702 56.0 56
152.05418 32.0 32
152.06364 136.0 136
153.05881 19.0 19
153.06987 139.0 139
153.67398 6.0 6
154.06897 27.0 27
154.07822 75.0 75
155.08372 10.0 10
163.05351 10.0 10
164.05107 9.0 9
164.06306 63.0 63
164.91151 5.0 5
165.02211 10.0 10
165.07071 913.0 912
166.07671 282.0 282
167.04233 6.0 6
167.05254 7.0 7
167.06323 7.0 7
167.07507 17.0 17
167.08411 66.0 66
167.09506 27.0 27
168.04689 21.0 21
168.05841 11.0 11
168.06921 7.0 7
168.08598 7.0 7
169.06096 10.0 10
170.03076 5.0 5
170.07179 7.0 7
175.05785 11.0 11
176.06221 119.0 119
176.07901 12.0 12
176.94188 6.0 6
177.04329 6.0 6
177.07147 259.0 259
178.0517 18.0 18
178.07925 1000.0 999
179.03378 12.0 12
179.05302 10.0 10
179.08449 818.0 817
179.9203 5.0 5
180.05736 11.0 11
180.06895 7.0 7
180.08824 139.0 139
180.09883 78.0 78
181.02808 6.0 6
181.0667 224.0 224
181.09663 11.0 11
182.06914 123.0 123
182.08063 27.0 27
182.08972 8.0 8
183.07243 16.0 16
183.07997 43.0 43
188.06343 15.0 15
189.0509 17.0 17
189.06973 852.0 851
190.07687 716.0 715
190.56528 6.0 6
191.0471 12.0 12
191.07654 154.0 154
191.08664 573.0 572
192.04472 13.0 13
192.06047 113.0 113
192.08279 59.0 59
192.09239 78.0 78
192.10619 7.0 7
193.032 10.0 10
193.0665 568.0 567
193.09375 17.0 17
193.10803 18.0 18
194.07239 496.0 496
195.04242 6.0 6
195.05113 7.0 7
195.06589 33.0 33
195.07439 76.0 76
195.08548 62.0 62
196.05225 11.0 11
196.06235 26.0 26
196.07504 14.0 14
197.04868 8.0 8
197.06061 19.0 19
197.0932 19.0 19
197.72345 5.0 5
197.83362 5.0 5
200.05649 10.0 10
200.06819 10.0 10
201.04243 6.0 6
201.06277 50.0 50
201.07202 49.0 49
202.07812 247.0 247
203.04669 8.0 8
203.0789 65.0 65
203.0903 59.0 59
204.04478 10.0 10
204.06111 28.0 28
204.07677 7.0 7
204.09099 8.0 8
205.06429 454.0 454
205.11053 10.0 10
206.03445 7.0 7
206.0731 517.0 516
206.10683 6.0 6
207.04544 10.0 10
207.0807 798.0 797
208.04933 12.0 12
208.0782 61.0 61
208.08873 227.0 227
209.04703 13.0 13
209.0649 90.0 90
209.0914 43.0 43
209.10036 77.0 77
210.05099 8.0 8
210.0687 144.0 144
210.08238 23.0 23
210.09528 31.0 31
211.06754 19.0 19
211.07678 23.0 23
217.0571 42.0 42
217.07005 51.0 51
218.07239 159.0 159
218.08252 81.0 81
219.04723 18.0 18
219.07843 254.0 254
219.08838 127.0 127
220.01994 8.0 8
220.04251 14.0 14
220.0547 70.0 70
220.08676 99.0 99
220.09525 32.0 32
221.04893 74.0 74
221.05946 265.0 265
221.06798 150.0 150
221.09328 50.0 50
222.06816 398.0 398
223.03171 10.0 10
223.04349 21.0 21
223.07562 70.0 70
223.10886 7.0 7
224.07449 44.0 44
224.08757 12.0 12
225.08176 14.0 14
225.09399 17.0 17
226.07159 7.0 7
227.0815 6.0 6
227.09187 5.0 5
227.1062 5.0 5
229.0553 12.0 12
229.06757 13.0 13
230.0739 12.0 12
231.05858 8.0 8
231.0816 202.0 202
232.06931 6.0 6
232.08298 21.0 21
232.09689 14.0 14
233.05905 87.0 87
233.07181 40.0 40
233.09283 10.0 10
233.10785 9.0 9
234.04596 11.0 11
234.05956 21.0 21
234.07733 60.0 60
235.04196 6.0 6
235.06958 185.0 185
235.082 261.0 261
236.04784 8.0 8
236.08333 462.0 462
237.02869 5.0 5
237.05669 30.0 30
237.08499 134.0 134
237.09644 216.0 216
237.11502 7.0 7
238.02734 6.0 6
238.06219 482.0 482
238.07146 166.0 166
238.0938 104.0 104
239.04883 11.0 11
239.06831 118.0 118
239.10928 6.0 6
240.0536 8.0 8
240.07195 24.0 24
241.08948 5.0 5
245.05157 11.0 11
245.06514 8.0 8
246.06424 26.0 26
246.08041 14.0 14
246.0983 7.0 7
247.01332 9.0 9
247.03496 12.0 12
247.07678 745.0 744
248.08154 224.0 224
249.05951 36.0 36
249.08287 34.0 34
249.09355 21.0 21
250.05939 55.0 55
250.09192 7.0 7
250.10472 6.0 6
251.07222 18.0 18
251.09804 10.0 10
252.06387 6.0 6
252.07225 12.0 12
252.0865 7.0 7
253.04878 6.0 6
253.08891 197.0 197
254.06812 8.0 8
254.08292 15.0 15
254.09727 7.0 7
255.0836 7.0 7
261.10071 15.0 15
263.0683 72.0 72
263.09155 9.0 9
264.07462 60.0 60
264.08871 44.0 44
265.06339 7.0 7
265.07938 109.0 109
265.09027 73.0 73
266.05521 16.0 16
266.06949 11.0 11
266.09506 32.0 32
267.06155 10.0 10
277.09378 10.0 10
278.08398 10.0 10
279.11377 7.0 7
280.11411 5.0 5
280.89603 7.0 7
281.07635 20.0 20
281.09439 9.0 9
282.05289 7.0 7
287.56628 6.0 6
342.15891 29.0 29
342.18478 14.0 14
//