ACCESSION: MSBNK-RIKEN-PR301381
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$SPLASH: splash10-0002-7930000000-890f7e2535b902d03ea6
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  67.05898 20.0 20
  78.03865 49.0 49
  79.05317 57.0 57
  80.05358 21.0 21
  93.05961 37.0 37
  93.06672 25.0 25
  96.08116 1000.0 999
  96.42752 19.0 19
  97.0841 128.0 128
  98.09704 24.0 24
  103.05719 28.0 28
  106.06649 25.0 25
  108.07678 20.0 20
  108.08464 29.0 29
  110.10068 38.0 38
  115.04756 19.0 19
  115.05711 37.0 37
  115.54129 34.0 34
  117.06075 25.0 25
  119.07087 21.0 21
  120.08458 35.0 35
  124.11591 23.0 23
  128.04463 23.0 23
  128.05373 26.0 26
  129.05849 18.0 18
  130.06537 102.0 102
  140.05161 23.0 23
  142.06531 29.0 29
  142.78319 18.0 18
  143.0688 19.0 19
  154.05174 21.0 21
  154.06746 135.0 135
  156.08499 36.0 36
  157.0889 21.0 21
  166.07727 77.0 77
  167.07631 30.0 30
  168.07341 50.0 50
  168.0892 27.0 27
  169.07497 19.0 19
  170.05536 29.0 29
  170.06209 78.0 78
  170.07242 22.0 22
  170.09499 38.0 38
  170.13103 18.0 18
  171.06404 26.0 26
  180.0851 58.0 58
  181.07382 18.0 18
  181.09048 56.0 56
  182.09929 20.0 20
  183.08255 27.0 27
  183.09267 60.0 60
  184.07152 19.0 19
  191.08826 21.0 21
  192.08525 97.0 97
  193.08031 25.0 25
  194.05821 22.0 22
  195.1042 46.0 46
  196.09567 26.0 26
  199.80692 18.0 18
  204.08104 45.0 45
  205.09549 25.0 25
  205.10896 21.0 21
  206.08208 49.0 49
  206.92313 35.0 35
  208.0874 19.0 19
  211.09836 29.0 29
  211.13345 20.0 20
  214.08449 18.0 18
  217.09789 20.0 20
  219.09555 22.0 22
  219.11116 39.0 39
  220.09428 26.0 26
  221.07489 21.0 21
  221.1057 23.0 23
  221.1172 28.0 28
  223.11002 27.0 27
  223.12418 21.0 21
  233.11511 18.0 18
  234.12566 21.0 21
  237.14108 18.0 18
  246.11958 23.0 23
  251.15007 30.0 30
  260.10239 21.0 21
  261.09882 23.0 23
  272.13354 22.0 22
  277.13565 22.0 22
  289.17078 29.0 29
  339.21558 23.0 23
//