ACCESSION: MSBNK-RIKEN-PR310896
RECORD_TITLE: 8-methanesulfinyloctan-1-amine; 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$NAME: 8-methanesulfinyloctan-1-amine
CH$COMPOUND_CLASS: Glucosinolate breakdown metabolites
CH$FORMULA: C₉H₂₁NOS
CH$EXACT_MASS: 191.338
CH$SMILES: CS(=O)CCCCCCCCN
CH$IUPAC: InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3
CH$LINK: INCHIKEY SSWZIHDEYOORCA-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 2.49
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 192.1414

PK$SPLASH: splash10-0006-0900000000-67a15efbffb35218ade0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  69.07372 44.0 46
  71.07927 18.0 19
  84.08685 23.0 24
  109.09753 17.0 18
  126.12373 43.0 45
  126.13371 24.0 25
  128.13226 20.0 21
  128.14276 165.0 173
  129.14502 107.0 112
  146.05725 18.0 19
  174.12953 23.0 24
  174.14011 20.0 21
  191.95273 18.0 19
  192.1442 954.0 999
  192.18057 17.0 18
//