ACCESSION: MSBNK-RIKEN-PR300080
RECORD_TITLE: Koumidine; 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$NAME: Koumidine
CH$COMPOUND_CLASS: Macroline alkaloids
CH$FORMULA: C₁₉H₂₂N₂O
CH$EXACT_MASS: 294.398
CH$SMILES: C\C=C1/CN2[C@H]3CC4=C(NC5=CC=CC=C45)[C@@H]2C[C@H]1[C@@H]3CO
CH$IUPAC: InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2+/t13-,15+,17+,18+/m1/s1
CH$LINK: INCHIKEY VXTDUGOBAOLMED-CPEJFPLXSA-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 3.575733
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$SPLASH: splash10-0002-0290000000-c1c77ac2d2fdff8b539e
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  108.08039 31.0 31
  119.08598 5.0 5
  120.08157 12.0 12
  121.08773 8.0 8
  122.09628 11.0 11
  129.06834 15.0 15
  130.06474 22.0 22
  131.06873 5.0 5
  131.07573 7.0 7
  132.08212 7.0 7
  134.09486 10.0 10
  138.0907 41.0 41
  143.07555 5.0 5
  144.08118 55.0 55
  145.08382 7.0 7
  146.09473 28.0 28
  156.07982 37.0 37
  157.08755 22.0 22
  158.09612 28.0 28
  167.06883 5.0 5
  168.07996 25.0 25
  170.09735 30.0 30
  180.0752 6.0 6
  180.0853 9.0 9
  182.09003 6.0 6
  193.07881 7.0 7
  193.09094 6.0 6
  194.09743 15.0 15
  195.09879 8.0 8
  204.08139 6.0 6
  206.09479 12.0 12
  207.09094 9.0 9
  207.10504 10.0 10
  208.10995 12.0 12
  208.11816 5.0 5
  217.09207 6.0 6
  218.09853 9.0 9
  219.09384 7.0 7
  219.10628 6.0 6
  220.11203 7.0 7
  222.11868 10.0 10
  222.12846 24.0 24
  230.10028 9.0 9
  231.09962 10.0 10
  232.10258 6.0 6
  232.11459 7.0 7
  233.10422 8.0 8
  234.11565 10.0 10
  235.12437 17.0 17
  236.14043 5.0 5
  244.11206 8.0 8
  245.11784 11.0 11
  246.12419 8.0 8
  247.1297 11.0 11
  248.1443 8.0 8
  249.14259 9.0 9
  260.142 22.0 22
  262.14557 5.0 5
  263.15811 9.0 9
  264.15222 6.0 6
  265.16895 21.0 21
  277.16974 57.0 57
  278.16461 23.0 23
  279.15717 5.0 5
  295.1369 6.0 6
  295.18103 1000.0 999
  295.23022 30.0 30
//