ACCESSION: MSBNK-RIKEN-PR310886
RECORD_TITLE: 9-methanesulfinylnonanenitrile (isomer of 665); 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$NAME: 9-methanesulfinylnonanenitrile (isomer of 665)
CH$COMPOUND_CLASS: Glucosinolate breakdown metabolites
CH$FORMULA: C₁₀H₁₉NOS
CH$EXACT_MASS: 201.333
CH$SMILES: N#CCCCCCCCCS(=O)C
CH$IUPAC: InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3
CH$LINK: INCHIKEY XGRYRNQISNOEGY-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 4.89
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 202.126

PK$SPLASH: splash10-0udi-2290000000-6eb500a64c8933420269
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  55.05069 19.0 4
  56.05119 26.0 5
  56.05687 18.0 3
  58.06543 22.0 4
  65.0086 62.0 11
  67.03737 20.0 4
  67.05679 20.0 4
  69.06554 17.0 3
  70.06315 20.0 4
  70.08631 17.0 3
  76.63316 18.0 3
  77.03963 44.0 8
  79.05154 122.0 23
  79.05875 75.0 14
  82.06621 112.0 21
  83.06737 21.0 4
  83.07288 39.0 7
  84.07984 17.0 3
  84.08679 20.0 4
  92.0535 18.0 3
  93.07018 225.0 42
  93.07404 132.0 24
  94.06034 23.0 4
  94.07353 57.0 11
  95.08231 63.0 12
  95.08938 17.0 3
  96.08171 140.0 26
  96.08988 17.0 3
  97.08922 77.0 14
  97.10336 38.0 7
  98.07401 20.0 4
  103.05244 18.0 3
  105.06882 18.0 3
  108.0848 21.0 4
  109.09129 34.0 6
  110.08705 38.0 7
  110.10285 43.0 8
  114.31314 20.0 4
  116.187 26.0 5
  117.83939 22.0 4
  121.10078 139.0 26
  121.11013 18.0 3
  122.09975 38.0 7
  122.10968 21.0 4
  123.09486 17.0 3
  135.28406 22.0 4
  138.1048 17.0 3
  138.12692 490.0 91
  138.13434 200.0 37
  139.11667 30.0 6
  139.13062 102.0 19
  140.14409 20.0 4
  144.25102 21.0 4
  145.63409 22.0 4
  159.94591 17.0 3
  173.70505 33.0 6
  179.19388 19.0 4
  202.12613 5387.0 999
//