ACCESSION: MSBNK-RIKEN-PR301365
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$SPLASH: splash10-0002-6940000000-731c4ddd9c788081d0b9
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  69.06768 18.0 18
  79.05188 27.0 27
  79.057 19.0 19
  81.05463 16.0 16
  81.06021 19.0 19
  95.07803 25.0 25
  96.08141 1000.0 999
  97.08584 73.0 73
  109.06462 25.0 25
  117.05712 29.0 29
  120.08038 21.0 21
  122.09538 39.0 39
  124.10962 17.0 17
  129.07581 89.0 89
  130.06445 98.0 98
  131.05931 23.0 23
  132.30762 24.0 24
  140.0507 20.0 20
  141.0235 16.0 16
  142.06714 54.0 54
  143.07559 22.0 22
  151.05347 17.0 17
  152.06613 17.0 17
  155.07135 22.0 22
  156.07733 16.0 16
  156.08504 44.0 44
  166.05859 21.0 21
  167.06361 62.0 62
  167.07393 112.0 112
  168.05843 22.0 22
  168.08487 21.0 21
  169.07239 21.0 21
  169.08386 23.0 23
  170.0571 191.0 191
  170.06978 19.0 19
  171.06422 52.0 52
  171.42986 17.0 17
  178.06546 23.0 23
  178.07642 19.0 19
  179.06668 23.0 23
  179.07724 56.0 56
  180.05148 17.0 17
  180.08029 61.0 61
  181.08223 50.0 50
  182.08469 33.0 33
  182.09659 21.0 21
  183.08199 20.0 20
  183.08873 20.0 20
  192.0898 17.0 17
  193.05344 19.0 19
  193.09033 34.0 34
  194.09627 68.0 68
  196.10951 17.0 17
  204.08513 25.0 25
  206.0811 23.0 23
  206.09444 17.0 17
  208.10129 17.0 17
  208.11166 52.0 52
  209.0809 50.0 50
  209.09583 16.0 16
  209.11307 61.0 61
  209.12556 33.0 33
  210.13002 16.0 16
  211.12782 22.0 22
  214.98383 18.0 18
  216.09604 69.0 69
  219.10782 23.0 23
  220.11598 19.0 19
  221.1136 63.0 63
  222.0975 21.0 21
  222.13737 26.0 26
  223.08424 20.0 20
  223.09492 36.0 36
  235.10039 42.0 42
  236.12732 21.0 21
  244.42789 40.0 40
  245.0753 17.0 17
  248.48091 17.0 17
  249.09801 21.0 21
  249.11687 21.0 21
  252.13695 19.0 19
  260.099 19.0 19
  261.10986 22.0 22
  263.11438 20.0 20
  274.12234 20.0 20
  312.13855 21.0 21
  339.20554 30.0 30
//