ACCESSION: MSBNK-RIKEN-PR310814
RECORD_TITLE: Nicotine (not validated); 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-2

CH$NAME: Nicotine (not validated)
CH$COMPOUND_CLASS: Nicotine and derivatives
CH$FORMULA: C₁₀H₁₄N₂
CH$EXACT_MASS: 162.236
CH$SMILES: N1=CC=CC(=C1)C2N(C)CCC2
CH$IUPAC: InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
CH$LINK: INCHIKEY SNICXCGAKADSCV-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 1.62
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 163.1242

PK$SPLASH: splash10-03e9-0900000000-3c5da2c2941662600643
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  66.68533 17.0 3
  84.06451 33.0 5
  84.08003 87.0 14
  84.53007 29.0 5
  92.04894 25.0 4
  93.06891 16.0 3
  95.25523 19.0 3
  103.05013 82.0 13
  105.06545 24.0 4
  106.05212 16.0 3
  106.06564 549.0 90
  107.06483 32.0 5
  115.04974 18.0 3
  116.05772 19.0 3
  117.05753 494.0 81
  118.05946 109.0 18
  119.05975 16.0 3
  120.06206 16.0 3
  120.07603 45.0 7
  120.0827 209.0 34
  121.08414 41.0 7
  128.29312 16.0 3
  130.03964 22.0 4
  130.06544 1306.0 214
  131.05806 89.0 15
  131.07556 106.0 17
  132.08167 1796.0 294
  133.0791 60.0 10
  133.08469 215.0 35
  142.31078 20.0 3
  145.00862 26.0 4
  145.89612 25.0 4
  162.94589 16.0 3
  162.97717 24.0 4
  163.08365 18.0 3
  163.10005 17.0 3
  163.12407 6101.0 999
//