ACCESSION: MSBNK-RIKEN-PR301397
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$SPLASH: splash10-0002-7930000000-4b33c891476f5ccdebdc
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  68.04821 24.0 24
  79.05515 48.0 48
  79.05925 25.0 25
  81.05712 54.0 54
  94.06435 43.0 43
  96.06504 39.0 39
  96.08073 1000.0 999
  96.96329 31.0 31
  97.08695 44.0 44
  105.06876 17.0 17
  106.0784 16.0 16
  110.10207 25.0 25
  117.06127 24.0 24
  117.0696 15.0 15
  124.11079 48.0 48
  128.05365 23.0 23
  130.06165 46.0 46
  130.07219 24.0 24
  133.09305 16.0 16
  136.11446 30.0 30
  140.05302 19.0 19
  142.06453 103.0 103
  144.07224 16.0 16
  144.08607 50.0 50
  154.06061 54.0 54
  154.0667 20.0 20
  155.07936 15.0 15
  156.08167 19.0 19
  164.06389 16.0 16
  166.06114 21.0 21
  166.07314 22.0 22
  167.05434 17.0 17
  167.07072 93.0 93
  167.08713 23.0 23
  168.08238 133.0 133
  170.04535 15.0 15
  170.05887 72.0 72
  170.07228 15.0 15
  171.06706 24.0 24
  179.06677 20.0 20
  180.08704 24.0 24
  181.07585 38.0 38
  181.0983 30.0 30
  182.07957 22.0 22
  182.09444 48.0 48
  183.0843 16.0 16
  184.05669 34.0 34
  184.07629 19.0 19
  189.0799 19.0 19
  191.06601 19.0 19
  191.07581 16.0 16
  192.08025 22.0 22
  192.08757 15.0 15
  193.08609 41.0 41
  194.05807 21.0 21
  194.09622 70.0 70
  195.08418 22.0 22
  195.1084 17.0 17
  196.05527 28.0 28
  196.07047 35.0 35
  204.09 15.0 15
  205.08723 39.0 39
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  207.10315 61.0 61
  208.10263 22.0 22
  208.12074 24.0 24
  210.09326 16.0 16
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  218.11053 18.0 18
  220.08902 31.0 31
  220.10783 35.0 35
  221.10747 21.0 21
  222.11578 70.0 70
  222.13786 17.0 17
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  224.13963 22.0 22
  224.73734 18.0 18
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  246.09628 19.0 19
  249.09511 18.0 18
  249.14305 22.0 22
  263.14963 16.0 16
//