ACCESSION: MSBNK-RIKEN-PR310815
RECORD_TITLE: Nicotine-N-oxide; 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: Annotation level-3

CH$NAME: Nicotine-N-oxide
CH$COMPOUND_CLASS: Nicotine and derivatives
CH$FORMULA: C₁₀H₁₄N₂O
CH$EXACT_MASS: 178.235
CH$SMILES: [O-][N+]2(C)(CCCC2(C1=CN=CC=C1))
CH$IUPAC: InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
CH$LINK: INCHIKEY RWFBQHICRCUQJJ-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 1.82
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 179.1188

PK$SPLASH: splash10-00o0-0900000000-cc4cb067949188e33a21
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  84.08186 16.0 24
  92.05077 23.0 34
  106.02888 17.0 25
  115.05452 56.0 83
  117.05984 119.0 176
  118.06489 92.0 136
  119.05097 145.0 215
  123.03731 18.0 27
  130.05133 20.0 30
  130.06602 239.0 354
  131.07155 26.0 39
  132.08194 340.0 504
  132.08728 140.0 208
  132.15491 23.0 34
  136.07541 115.0 170
  142.97063 31.0 46
  147.05156 29.0 43
  147.08592 22.0 33
  148.07611 32.0 47
  148.08757 16.0 24
  161.10886 21.0 31
  165.05521 156.0 231
  179.10326 27.0 40
  179.12082 674.0 999
//