ACCESSION: MSBNK-RIKEN-PR310887
RECORD_TITLE: 1-isothiocyanato-8-methanesulfinyloctane; 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$NAME: 1-isothiocyanato-8-methanesulfinyloctane
CH$COMPOUND_CLASS: Glucosinolate breakdown metabolites
CH$FORMULA: C₁₀H₁₉NOS₂
CH$EXACT_MASS: 233.398
CH$SMILES: O=S(C)CCCCCCCCN=C=S
CH$IUPAC: InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3
CH$LINK: INCHIKEY BCRXKWOQVFKZAG-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 7.07
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 234.099

PK$SPLASH: splash10-001i-0980000000-10688e32f87bd7afc2bd
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  84.06114 17.0 29
  84.08755 18.0 31
  93.07099 17.0 29
  101.04474 23.0 40
  102.04258 18.0 31
  103.03315 29.0 50
  108.07662 18.0 31
  108.08299 61.0 105
  110.09625 21.0 36
  114.03885 89.0 153
  115.06134 20.0 34
  123.08352 20.0 34
  126.11362 20.0 34
  126.13113 22.0 38
  161.11028 17.0 29
  162.10789 20.0 34
  170.08641 20.0 34
  170.09875 176.0 303
  171.10785 17.0 29
  172.0954 20.0 34
  178.12714 24.0 41
  234.09769 581.0 999
//