ACCESSION: MSBNK-RIKEN-PR300229
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$SPLASH: splash10-000i-0249000000-6fbc7c9fe216b90ac92c
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  87.04451 9.0 9
  96.08067 5.0 5
  110.095 10.0 10
  122.0944 7.0 7
  124.11111 7.0 7
  130.06534 6.0 6
  144.07446 6.0 6
  168.07883 6.0 6
  172.07831 6.0 6
  180.0791 6.0 6
  182.11636 5.0 5
  194.09253 8.0 8
  195.09738 8.0 8
  196.11029 52.0 52
  197.08817 5.0 5
  197.10799 150.0 150
  198.10565 11.0 11
  198.11502 14.0 14
  202.08658 12.0 12
  208.10951 20.0 20
  221.12857 6.0 6
  222.12619 13.0 13
  222.13866 6.0 6
  223.12143 14.0 14
  224.12804 14.0 14
  225.09796 7.0 7
  225.11446 6.0 6
  225.13911 247.0 247
  226.14299 56.0 56
  234.13112 8.0 8
  236.13817 20.0 20
  251.15077 15.0 15
  251.16296 9.0 9
  252.15446 7.0 7
  253.16998 5.0 5
  279.14563 12.0 12
  279.16208 6.0 6
  279.18796 10.0 10
  280.15442 6.0 6
  289.17059 6.0 6
  294.15393 6.0 6
  307.1857 11.0 11
  308.16229 6.0 6
  339.14151 7.0 7
  339.164 10.0 10
  339.18054 10.0 10
  339.20703 1000.0 999
//