ACCESSION: MSBNK-RIKEN-PR300189
RECORD_TITLE: Kopsinine; 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$NAME: Kopsinine
CH$COMPOUND_CLASS: Aspidofractine alkaloids
CH$FORMULA: C₂₁H₂₆N₂O₂
CH$EXACT_MASS: 338.451
CH$SMILES: COC(=O)[C@@H]1C[C@]23CCCN4CC[C@]5(C24)C2=CC=CC=C2N[C@]15CC3
CH$IUPAC: InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18?,19+,20+,21+/m0/s1
CH$LINK: INCHIKEY IYLRRIUNGGQRTN-GKCDKPGPSA-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 3.923133
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$SPLASH: splash10-000i-0239000000-64901dd1d1b40d279221
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  110.09057 5.0 5
  110.09964 11.0 11
  122.09756 6.0 6
  144.07736 5.0 5
  168.08086 10.0 10
  180.07513 8.0 8
  180.08533 5.0 5
  182.09651 12.0 12
  183.10066 7.0 7
  194.09435 5.0 5
  196.11278 44.0 44
  197.1071 145.0 145
  198.10298 9.0 9
  198.11212 17.0 17
  198.12257 5.0 5
  202.08463 9.0 9
  208.10892 11.0 11
  208.11911 10.0 10
  214.09109 7.0 7
  222.12529 9.0 9
  223.11948 18.0 18
  223.12975 6.0 6
  224.12955 6.0 6
  225.10817 5.0 5
  225.13916 237.0 237
  226.13445 23.0 23
  226.14594 22.0 22
  227.14737 6.0 6
  234.13846 7.0 7
  236.1393 10.0 10
  250.15335 5.0 5
  251.15674 17.0 17
  262.11499 6.0 6
  279.14838 13.0 13
  279.17407 10.0 10
  307.17438 20.0 20
  307.18579 7.0 7
  310.18784 6.0 6
  339.15286 5.0 5
  339.16678 14.0 14
  339.20654 1000.0 999
//