ACCESSION: MSBNK-RIKEN-PR301377
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: registered in RIKEN PlaSMA

CH$NAME: Pseudocopsinine
CH$COMPOUND_CLASS: Aspidospermatan-type 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 4.2376
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 339.2067045

PK$SPLASH: splash10-000i-4129000000-2d8f7a55df051f6f424b
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  56.04963 7.0 7
  94.0659 6.0 6
  95.71748 5.0 5
  96.08044 442.0 442
  97.08357 30.0 30
  104.04594 7.0 7
  108.07973 6.0 6
  122.09377 6.0 6
  131.08696 6.0 6
  134.09943 5.0 5
  156.06648 5.0 5
  156.0777 13.0 13
  157.08086 5.0 5
  170.05687 41.0 41
  170.06673 13.0 13
  170.08492 6.0 6
  170.09233 9.0 9
  181.08614 5.0 5
  183.0793 6.0 6
  184.11563 14.0 14
  188.06625 7.0 7
  196.10268 5.0 5
  197.61679 5.0 5
  202.08875 53.0 53
  203.07753 6.0 6
  203.08496 5.0 5
  206.09091 7.0 7
  208.07318 10.0 10
  208.11232 10.0 10
  209.08568 5.0 5
  209.41002 5.0 5
  210.06221 7.0 7
  211.123 10.0 10
  214.95859 8.0 8
  215.08946 7.0 7
  216.09698 31.0 31
  216.11221 9.0 9
  220.10286 5.0 5
  220.35544 10.0 10
  222.09103 9.0 9
  222.13414 5.0 5
  223.12024 12.0 12
  228.10516 7.0 7
  235.13347 8.0 8
  236.13184 9.0 9
  236.14549 11.0 11
  247.09984 8.0 8
  249.08755 5.0 5
  251.15286 10.0 10
  253.17265 21.0 21
  261.11993 5.0 5
  262.08441 5.0 5
  277.14026 5.0 5
  279.08942 5.0 5
  281.1333 8.0 8
  293.1196 6.0 6
  293.14182 6.0 6
  312.16174 6.0 6
  339.12045 11.0 11
  339.16989 10.0 10
  339.20865 1000.0 999
//