ACCESSION: MSBNK-RIKEN-PR303487
RECORD_TITLE: 7-Methylsulfenylheptyl isothiocyanate; 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: registered in RIKEN PlaSMA

CH$NAME: 7-Methylsulfenylheptyl isothiocyanate
CH$COMPOUND_CLASS: Isothiocyanates
CH$FORMULA: C₉H₁₇NS₂
CH$EXACT_MASS: 203.372
CH$SMILES: CSCCCCCCCN=C=S
CH$IUPAC: InChI=1S/C9H17NS2/c1-12-8-6-4-2-3-5-7-10-9-11/h2-8H2,1H3
CH$LINK: INCHIKEY LDIRGNDMTOGVRB-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 9.19045
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 204.0875184

PK$SPLASH: splash10-0a4i-2910000000-5d0c488e0c0fd5296aa2
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  55.05754 32.0 32
  61.00929 20.0 20
  68.04898 24.0 24
  69.06877 20.0 20
  69.07906 52.0 52
  82.06595 57.0 57
  87.02681 23.0 23
  95.0821 27.0 27
  96.08369 25.0 25
  97.08929 37.0 37
  97.09592 86.0 86
  97.10316 163.0 163
  99.00979 20.0 20
  108.08014 47.0 47
  111.02816 18.0 18
  111.0727 33.0 33
  112.11364 20.0 20
  112.1187 18.0 18
  113.04083 23.0 23
  114.03857 20.0 20
  122.10033 29.0 29
  123.10133 211.0 211
  123.11325 28.0 28
  124.11192 32.0 32
  126.03245 18.0 18
  131.09052 73.0 73
  133.09058 17.0 17
  140.108 32.0 32
  145.10191 62.0 62
  156.06563 54.0 54
  156.08347 1000.0 999
  157.08652 84.0 84
  158.08029 19.0 19
  158.08549 51.0 51
  159.08507 20.0 20
  177.13548 35.0 35
  202.01035 20.0 20
  202.13203 54.0 54
  203.12117 16.0 16
  203.13031 69.0 69
  204.07416 21.0 21
  204.08989 130.0 130
//