ACCESSION: MSBNK-RIKEN-PR301823
RECORD_TITLE: Cinchonidine; 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$NAME: Cinchonidine
CH$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-KODHJQJWSA-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 3.1463
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$SPLASH: splash10-00lu-2910000000-b17229e25a112434b134
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  54.03446 85.0 85
  55.04921 85.0 85
  77.0344 69.0 69
  77.04314 93.0 93
  79.05184 69.0 69
  79.06041 291.0 291
  80.05003 308.0 308
  80.48962 73.0 73
  81.06756 117.0 117
  81.07204 223.0 223
  82.0667 134.0 134
  84.07737 121.0 121
  93.0582 178.0 178
  93.06622 77.0 77
  95.07454 77.0 77
  101.03915 121.0 121
  106.05904 134.0 134
  107.06973 81.0 81
  108.08298 259.0 259
  113.08162 81.0 81
  115.05437 93.0 93
  116.06901 69.0 69
  122.09966 130.0 130
  128.05141 356.0 356
  128.06113 113.0 113
  129.0562 113.0 113
  129.06758 174.0 174
  130.06546 1000.0 999
  131.07014 85.0 85
  134.09995 255.0 255
  134.32544 69.0 69
  142.05876 138.0 138
  142.06532 287.0 287
  142.07155 372.0 372
  143.07594 377.0 377
  144.07487 69.0 69
  146.05135 69.0 69
  152.06178 77.0 77
  154.06052 235.0 235
  154.0704 405.0 405
  155.06828 352.0 352
  156.07719 105.0 105
  156.08974 271.0 271
  166.06433 223.0 223
  166.07066 81.0 81
  167.05714 97.0 97
  167.06499 69.0 69
  167.07889 717.0 716
  168.07417 81.0 81
  168.0827 360.0 360
  170.09625 69.0 69
  171.06589 73.0 73
  172.07458 142.0 142
  180.07982 97.0 97
  181.08374 101.0 101
  184.07936 121.0 121
  192.07442 239.0 239
  195.0945 69.0 69
  204.06903 73.0 73
  204.08289 81.0 81
  204.97408 93.0 93
  205.08556 85.0 85
  206.08757 255.0 255
  217.08076 73.0 73
  218.07907 97.0 97
  218.08893 73.0 73
  218.10606 77.0 77
  235.0956 97.0 97
  276.64096 73.0 73
//