MassBank Record: MSBNK-RIKEN-PR300903
ACCESSION: MSBNK-RIKEN-PR300903
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: splash10-015c-1910000000-a1c2cdc0561f24df9bb2
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
56.06208 97.0 97
77.04388 131.0 131
79.05769 311.0 311
82.06758 102.0 102
91.06189 83.0 83
93.05849 83.0 83
94.06608 97.0 97
95.06631 214.0 214
96.08247 102.0 102
104.05901 160.0 160
107.08943 87.0 87
110.09007 97.0 97
110.09659 83.0 83
115.05351 684.0 683
127.05331 83.0 83
128.02786 112.0 112
128.05087 490.0 490
129.05499 165.0 165
130.06384 956.0 955
130.07339 228.0 228
131.07106 121.0 121
142.06282 320.0 320
142.70424 131.0 131
143.05698 97.0 97
143.07294 723.0 722
144.08087 306.0 306
151.06209 87.0 87
153.05066 121.0 121
154.06105 218.0 218
154.07112 223.0 223
155.07042 170.0 170
155.07986 102.0 102
156.04057 87.0 87
156.08423 466.0 466
159.5126 126.0 126
166.06294 117.0 117
167.07433 1000.0 999
168.07391 97.0 97
168.08453 102.0 102
172.07722 87.0 87
181.07866 131.0 131
191.07646 117.0 117
192.0829 97.0 97
205.08833 189.0 189
206.08578 102.0 102
208.06396 83.0 83
217.08124 102.0 102
217.10034 97.0 97
219.09308 97.0 97
220.10994 117.0 117
229.06123 92.0 92
231.0965 160.0 160
243.09735 136.0 136
//