ACCESSION: MSBNK-RIKEN-PR301059
RECORD_TITLE: Sparteine; 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$NAME: Sparteine
CH$COMPOUND_CLASS: Sparteine, lupanine, and related alkaloids
CH$FORMULA: C₁₅H₂₆N₂
CH$EXACT_MASS: 234.387
CH$SMILES: C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1
CH$IUPAC: InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1
CH$LINK: INCHIKEY SLRCCWJSBJZJBV-ZQDZILKHSA-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 2.3281
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 235.2168753

PK$SPLASH: splash10-000j-4090000000-452e56e26d9ab71860c0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  81.06799 7.0 7
  84.08347 8.0 8
  95.06503 8.0 8
  96.06918 12.0 12
  96.08025 9.0 9
  98.0783 10.0 10
  98.09725 373.0 373
  98.10154 137.0 137
  98.48475 9.0 9
  99.09661 14.0 14
  99.10295 33.0 33
  100.12088 17.0 17
  110.0984 7.0 7
  118.10685 9.0 9
  124.10237 10.0 10
  124.11834 15.0 15
  134.09773 24.0 24
  135.25096 18.0 18
  138.12035 7.0 7
  150.12877 18.0 18
  150.98262 7.0 7
  153.64548 7.0 7
  214.3924 12.0 12
  233.20181 172.0 172
  234.1897 13.0 13
  234.20805 49.0 49
  234.22789 10.0 10
  235.16531 15.0 15
  235.18507 6.0 6
  235.21725 1000.0 999
//