ACCESSION: MSBNK-RIKEN-PR301837
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$SPLASH: splash10-00lr-1900000000-ffb386be3f1c893a56bb
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  55.05244 75.0 75
  67.05326 139.0 139
  67.05718 64.0 64
  77.03741 206.0 206
  80.0646 101.0 101
  81.05625 71.0 71
  82.06574 195.0 195
  82.07958 67.0 67
  87.029 75.0 75
  91.05191 150.0 150
  92.05804 64.0 64
  93.07055 67.0 67
  95.06646 64.0 64
  95.08046 86.0 86
  103.04797 75.0 75
  106.06782 337.0 337
  107.07372 109.0 109
  107.08078 79.0 79
  115.05239 217.0 217
  116.04382 124.0 124
  118.06948 67.0 67
  120.07763 64.0 64
  124.10369 67.0 67
  127.06227 116.0 116
  128.04883 551.0 550
  130.06322 1000.0 999
  131.06813 240.0 240
  132.07457 86.0 86
  132.08096 97.0 97
  134.09943 273.0 273
  135.10043 139.0 139
  138.62057 82.0 82
  139.06027 146.0 146
  142.05869 187.0 187
  142.06844 131.0 131
  143.07019 363.0 363
  143.08102 131.0 131
  144.08446 82.0 82
  152.06226 67.0 67
  153.07259 79.0 79
  154.06004 191.0 191
  154.06606 90.0 90
  155.05669 109.0 109
  156.07713 86.0 86
  156.08995 247.0 247
  157.08844 82.0 82
  158.0533 150.0 150
  159.06696 75.0 75
  165.06816 116.0 116
  166.06244 315.0 315
  167.06305 105.0 105
  167.07195 637.0 636
  167.08301 86.0 86
  168.06314 71.0 71
  168.07796 191.0 191
  168.08801 67.0 67
  169.07265 97.0 97
  179.06799 94.0 94
  180.03703 116.0 116
  180.08347 82.0 82
  180.09166 86.0 86
  181.08789 79.0 79
  182.06299 199.0 199
  184.05386 71.0 71
  184.0722 184.0 184
  184.16417 67.0 67
  192.07678 82.0 82
  194.10361 82.0 82
  206.09892 90.0 90
  217.09158 71.0 71
  218.08382 79.0 79
  218.09213 109.0 109
  221.11748 187.0 187
  233.1335 64.0 64
  235.11401 75.0 75
//