ACCESSION: MSBNK-RIKEN-PR301833
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$SPLASH: splash10-00nb-2940000000-cd6f6350aa7b98f95f85
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
  53.03997 34.0 34
  65.04159 37.0 37
  68.06047 31.0 31
  70.06011 28.0 28
  77.03934 36.0 36
  79.05068 199.0 199
  79.05486 503.0 502
  80.05672 25.0 25
  80.06104 46.0 46
  81.06513 250.0 250
  81.07262 177.0 177
  82.06032 75.0 75
  82.07677 84.0 84
  83.07018 36.0 36
  83.29981 31.0 31
  84.08044 37.0 37
  86.06116 30.0 30
  91.05428 87.0 87
  91.06231 69.0 69
  94.0629 85.0 85
  95.07324 25.0 25
  95.09029 49.0 49
  96.07927 37.0 37
  96.08801 93.0 93
  97.09348 43.0 43
  105.07111 165.0 165
  106.06776 100.0 100
  107.07306 27.0 27
  107.07951 31.0 31
  108.08385 82.0 82
  108.08808 31.0 31
  109.06259 40.0 40
  109.06883 28.0 28
  110.0905 66.0 66
  110.09956 69.0 69
  117.06141 67.0 67
  118.07654 30.0 30
  119.08333 30.0 30
  120.07607 78.0 78
  122.09901 60.0 60
  129.06087 31.0 31
  130.05843 192.0 192
  130.06631 533.0 532
  132.07544 37.0 37
  133.09138 40.0 40
  134.0943 91.0 91
  135.10342 58.0 58
  136.10577 72.0 72
  136.11314 244.0 244
  137.11398 60.0 60
  138.13281 25.0 25
  142.06343 25.0 25
  142.07138 142.0 142
  143.07053 219.0 219
  144.08096 66.0 66
  144.08766 37.0 37
  145.05693 28.0 28
  145.07915 42.0 42
  145.08723 27.0 27
  148.119 28.0 28
  150.03029 31.0 31
  154.03877 27.0 27
  154.04955 39.0 39
  154.06325 346.0 346
  155.07553 31.0 31
  156.02733 36.0 36
  156.07675 151.0 151
  156.08559 232.0 232
  156.55864 33.0 33
  157.04816 28.0 28
  157.52312 30.0 30
  158.05771 30.0 30
  158.08846 25.0 25
  158.09952 36.0 36
  160.07571 33.0 33
  166.06325 275.0 275
  166.12044 141.0 141
  167.06543 69.0 69
  167.07401 204.0 204
  167.08846 27.0 27
  168.08057 624.0 623
  168.09447 42.0 42
  168.27017 27.0 27
  169.0679 30.0 30
  169.07611 25.0 25
  169.08566 96.0 96
  169.09486 79.0 79
  170.05949 54.0 54
  170.07675 30.0 30
  170.09088 34.0 34
  170.10136 31.0 31
  171.08818 28.0 28
  172.07678 118.0 118
  172.10403 30.0 30
  173.07478 37.0 37
  174.49905 30.0 30
  178.08517 25.0 25
  180.08218 178.0 178
  181.07242 154.0 154
  181.08389 75.0 75
  181.09225 75.0 75
  182.05826 28.0 28
  182.09708 102.0 102
  183.09514 123.0 123
  184.07872 124.0 124
  184.09608 33.0 33
  184.10492 33.0 33
  185.05525 40.0 40
  185.08096 27.0 27
  192.07127 28.0 28
  192.07951 45.0 45
  192.08794 28.0 28
  193.07391 34.0 34
  193.09372 64.0 64
  194.09184 201.0 201
  196.0733 25.0 25
  196.10208 30.0 30
  196.11115 33.0 33
  197.11476 60.0 60
  204.08302 30.0 30
  205.73647 28.0 28
  206.09924 48.0 48
  207.10057 31.0 31
  208.10071 31.0 31
  208.11212 106.0 106
  208.11815 40.0 40
  209.10222 34.0 34
  209.10875 82.0 82
  210.10423 27.0 27
  210.12767 123.0 123
  211.09679 36.0 36
  212.11835 40.0 40
  218.06082 28.0 28
  220.10663 37.0 37
  221.10875 34.0 34
  222.12878 66.0 66
  223.12759 72.0 72
  224.11295 34.0 34
  230.11641 28.0 28
  232.10616 57.0 57
  232.12267 25.0 25
  234.12163 34.0 34
  234.13676 73.0 73
  235.10649 61.0 61
  235.1207 171.0 171
  235.13321 30.0 30
  236.12122 25.0 25
  236.13425 75.0 75
  236.15706 42.0 42
  237.13635 120.0 120
  237.36479 31.0 31
  238.16612 46.0 46
  245.11623 31.0 31
  247.13182 30.0 30
  248.13857 93.0 93
  248.15277 25.0 25
  249.14687 37.0 37
  252.13969 42.0 42
  253.1481 52.0 52
  258.1246 30.0 30
  265.17181 31.0 31
  276.16171 33.0 33
  277.16129 93.0 93
  277.1745 347.0 347
  278.16852 30.0 30
  278.19193 30.0 30
  288.69922 36.0 36
  288.91098 33.0 33
  289.62814 30.0 30
  295.13531 36.0 36
  295.15262 30.0 30
  295.17316 259.0 259
  295.18384 1000.0 999
//