MassBank Record: MSBNK-RIKEN-PR300907
ACCESSION: MSBNK-RIKEN-PR300907
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: splash10-0002-0290000000-7fa904907d1f3ed85d69
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
79.05601 5.0 5
80.05426 8.0 8
80.06013 6.0 6
81.06793 15.0 15
81.07166 33.0 33
82.06721 6.0 6
95.08916 5.0 5
105.06388 6.0 6
107.08327 5.0 5
108.08364 8.0 8
110.09774 10.0 10
111.10245 6.0 6
120.08183 6.0 6
128.05746 8.0 8
130.05211 10.0 10
130.06683 27.0 27
130.07481 8.0 8
132.08934 8.0 8
134.0914 5.0 5
134.09937 7.0 7
138.12529 8.0 8
142.06229 8.0 8
142.06927 15.0 15
144.07913 29.0 29
144.08545 12.0 12
146.09532 6.0 6
146.10864 8.0 8
154.06625 17.0 17
156.07625 13.0 13
156.08658 5.0 5
159.06937 13.0 13
166.12453 9.0 9
167.07104 18.0 18
167.07951 18.0 18
168.06108 11.0 11
168.07927 23.0 23
172.07935 5.0 5
172.10631 5.0 5
172.24174 6.0 6
178.12883 6.0 6
180.08609 20.0 20
182.08955 6.0 6
185.08672 5.0 5
197.11462 7.0 7
204.08559 16.0 16
210.12938 7.0 7
218.10251 14.0 14
222.10172 5.0 5
222.11365 9.0 9
222.12607 5.0 5
223.1244 9.0 9
236.12766 5.0 5
236.13959 8.0 8
246.12935 5.0 5
267.15417 8.0 8
275.15689 10.0 10
277.17166 57.0 57
277.19125 5.0 5
278.16571 7.0 7
295.14883 6.0 6
295.18146 1000.0 999
//