ACCESSION: MSBNK-RIKEN-PR300060
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$SPLASH: splash10-0002-0290000000-fac9f7b8e843fc15dfad
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  108.08067 25.0 25
  120.08243 6.0 6
  122.09615 12.0 12
  129.07008 10.0 10
  130.06654 18.0 18
  131.07353 11.0 11
  132.08197 7.0 7
  134.09836 10.0 10
  138.09145 39.0 39
  143.07437 9.0 9
  144.08066 51.0 51
  145.08403 8.0 8
  146.09518 23.0 23
  156.0806 50.0 50
  157.08772 17.0 17
  158.09573 32.0 32
  164.10863 7.0 7
  167.07512 8.0 8
  168.07628 17.0 17
  168.08589 18.0 18
  170.09509 22.0 22
  180.08255 8.0 8
  181.08359 7.0 7
  193.08627 7.0 7
  194.09908 15.0 15
  195.10483 6.0 6
  204.0817 10.0 10
  205.08762 5.0 5
  206.09476 10.0 10
  207.09767 11.0 11
  207.10677 8.0 8
  208.11151 11.0 11
  217.08937 11.0 11
  218.09244 10.0 10
  218.1012 5.0 5
  219.09998 8.0 8
  220.11252 9.0 9
  222.12697 27.0 27
  230.09532 7.0 7
  231.10059 7.0 7
  231.11465 5.0 5
  232.11351 5.0 5
  234.1124 6.0 6
  234.12856 8.0 8
  235.12665 10.0 10
  247.1208 9.0 9
  248.14197 15.0 15
  260.13596 5.0 5
  260.14459 15.0 15
  261.13696 6.0 6
  263.15829 10.0 10
  265.17117 24.0 24
  277.1709 72.0 72
  278.15323 5.0 5
  278.16611 14.0 14
  295.18054 1000.0 999
  295.22971 28.0 28
//