MassBank Record: MSBNK-RIKEN-PR300915
ACCESSION: MSBNK-RIKEN-PR300915
RECORD_TITLE: Cinchonine; 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$NAME: Cinchonine
CH$COMPOUND_CLASS: Cinchona alkaloids
CH$FORMULA: C19H22N2O
CH$EXACT_MASS: 294.398
CH$SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O
CH$IUPAC: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1
CH$LINK: INCHIKEY
KMPWYEUPVWOPIM-QAMTZSDWSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.091267
AC$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$FOCUSED_ION: PRECURSOR_M/Z 295.1804898
PK$SPLASH: splash10-00ls-2950000000-81466e700c63442d3097
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
68.05093 60.0 60
69.07121 54.0 54
79.04877 47.0 47
79.05501 199.0 199
80.05927 51.0 51
81.06667 195.0 195
81.0714 345.0 345
82.06006 87.0 87
82.06971 40.0 40
84.08407 54.0 54
84.09313 49.0 49
91.05389 101.0 101
91.0612 112.0 112
93.06999 69.0 69
94.06546 78.0 78
94.08225 78.0 78
95.08348 101.0 101
96.07987 136.0 136
106.0741 45.0 45
107.05344 69.0 69
108.07593 54.0 54
108.08562 51.0 51
109.07925 45.0 45
109.10464 78.0 78
110.09691 69.0 69
111.06666 51.0 51
116.04311 58.0 58
116.06283 51.0 51
120.06898 43.0 43
120.08202 94.0 94
122.10025 51.0 51
124.11681 110.0 110
128.03442 54.0 54
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130.04382 45.0 45
130.04941 65.0 65
130.06721 669.0 668
131.05859 43.0 43
131.06841 152.0 152
132.06639 56.0 56
134.09584 228.0 228
135.09625 45.0 45
136.1078 101.0 101
136.11401 85.0 85
142.05949 123.0 123
142.06859 219.0 219
142.078 45.0 45
143.07358 266.0 266
144.04437 54.0 54
144.07578 40.0 40
145.0789 56.0 56
154.06889 74.0 74
155.06714 85.0 85
156.06723 56.0 56
156.07919 528.0 527
157.07632 38.0 38
159.06488 38.0 38
166.06421 58.0 58
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166.13033 43.0 43
167.07047 101.0 101
167.08472 85.0 85
168.07654 246.0 246
168.08273 503.0 502
169.0627 51.0 51
169.08141 43.0 43
170.09187 121.0 121
171.08809 38.0 38
178.08234 45.0 45
180.08029 273.0 273
181.0623 40.0 40
181.07901 152.0 152
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182.09964 96.0 96
183.08295 94.0 94
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184.07655 72.0 72
191.06004 38.0 38
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195.0892 43.0 43
196.0704 51.0 51
196.11125 233.0 233
197.09531 51.0 51
197.10699 204.0 204
198.12102 40.0 40
204.07443 56.0 56
204.08408 51.0 51
205.07394 45.0 45
206.0863 65.0 65
206.09874 235.0 235
207.0892 81.0 81
207.10741 141.0 141
209.11693 43.0 43
211.10941 40.0 40
218.08766 40.0 40
219.105 47.0 47
219.11406 43.0 43
220.11333 76.0 76
221.10512 273.0 273
222.10452 63.0 63
223.11794 69.0 69
232.1122 58.0 58
233.11884 47.0 47
234.12015 85.0 85
235.10678 38.0 38
235.12476 195.0 195
235.13531 45.0 45
236.12477 188.0 188
236.13332 81.0 81
237.13103 40.0 40
246.14276 38.0 38
248.11479 38.0 38
248.13422 38.0 38
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249.13741 47.0 47
249.47679 38.0 38
261.13773 51.0 51
262.13977 45.0 45
277.14636 63.0 63
277.16885 477.0 477
277.17731 195.0 195
278.17471 121.0 121
295.15369 110.0 110
295.18491 1000.0 999
//