ACCESSION: MSBNK-RIKEN-PR310592
RECORD_TITLE: Pseudocopsinine; 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: Annotation level-1

CH$NAME: Pseudocopsinine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₁H₂₆N₂O₂
CH$EXACT_MASS: 338.451
CH$SMILES: COC(=O)C1CC23CCCN4CCC5(C24)C2=CC=CC=C2NC15C3C
CH$IUPAC: InChI=1S/C21H26N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-4,6-7,13,15,18,22H,5,8-12H2,1-2H3
CH$LINK: INCHIKEY CZLWGXKWXLVFJU-UHFFFAOYSA-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 4.24
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 339.2067

PK$SPLASH: splash10-000i-1019000000-cf944e8c0a55aeaf4e53
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  95.0842 18.0 3
  96.08184 782.0 121
  96.09504 17.0 3
  97.08063 89.0 14
  97.08755 78.0 12
  98.00323 44.0 7
  106.0655 27.0 4
  122.09619 24.0 4
  129.07184 23.0 4
  130.06337 20.0 3
  138.1273 20.0 3
  144.08072 41.0 6
  147.07675 20.0 3
  151.07368 26.0 4
  154.06586 73.0 11
  162.12723 18.0 3
  169.06703 29.0 4
  169.07713 21.0 3
  170.06372 74.0 11
  183.09895 21.0 3
  184.06729 36.0 6
  186.14685 17.0 3
  195.08794 17.0 3
  202.08603 21.0 3
  205.0851 24.0 4
  216.10229 77.0 12
  217.10353 29.0 4
  221.118 44.0 7
  221.13249 30.0 5
  223.10973 18.0 3
  225.13853 17.0 3
  234.09276 17.0 3
  234.989 19.0 3
  235.11743 25.0 4
  236.10287 20.0 3
  236.11987 17.0 3
  250.16373 26.0 4
  253.11757 19.0 3
  253.16476 36.0 6
  254.16353 21.0 3
  256.27292 18.0 3
  261.15497 72.0 11
  262.08511 38.0 6
  263.12387 19.0 3
  265.09357 18.0 3
  265.14618 17.0 3
  265.17258 17.0 3
  276.14404 21.0 3
  278.17004 25.0 4
  279.10007 18.0 3
  280.75711 18.0 3
  283.58475 17.0 3
  290.15939 24.0 4
  293.1041 21.0 3
  296.11508 21.0 3
  308.30243 18.0 3
  311.14539 18.0 3
  323.13998 20.0 3
  336.19315 30.0 5
  338.75305 17.0 3
  339.17065 173.0 27
  339.20706 6445.0 999
  339.24564 65.0 10
//