ACCESSION: MSBNK-RIKEN-PR310894
RECORD_TITLE: 8-methanesulfinyloctanenitrile; 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$NAME: 8-methanesulfinyloctanenitrile
CH$COMPOUND_CLASS: Glucosinolate breakdown metabolites
CH$FORMULA: C₉H₁₇NOS
CH$EXACT_MASS: 187.306
CH$SMILES: N#CCCCCCCCS(=O)C
CH$IUPAC: InChI=1S/C9H17NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3
CH$LINK: INCHIKEY VRYSUGWFYFXWLB-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 4.16
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 188.1106

PK$SPLASH: splash10-000i-2900000000-78ff67803a7736966764
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.05398 20.0 20
  59.069 19.0 19
  67.05314 48.0 48
  68.04909 24.0 24
  79.05495 100.0 100
  80.05553 23.0 23
  81.05856 17.0 17
  82.06714 18.0 18
  83.07358 24.0 24
  83.08414 20.0 20
  95.39463 21.0 21
  107.08527 17.0 17
  124.11395 63.0 63
  147.04427 37.0 37
  188.05684 18.0 18
  188.11208 998.0 999
//