MassBank Record: PR303483

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7-Methylsulfenylheptyl isothiocyanate; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR303483
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-SA NC
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: 203.37200000000001409716787748038768768310546875
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$FOCUSED_ION: PRECURSOR_M/Z 204.0875184
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-1920000000-fec8fe5fd187fa9e41f1
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  55.05166 16.0 16
  63.00811 24.0 24
  69.06987 29.0 29
  70.06754 32.0 32
  80.04617 21.0 21
  80.05308 43.0 43
  81.06906 14.0 14
  95.0802 14.0 14
  97.08529 17.0 17
  97.09938 160.0 160
  98.89403 21.0 21
  100.02197 14.0 14
  108.08261 14.0 14
  110.09731 30.0 30
  112.10963 15.0 15
  114.03297 17.0 17
  114.05046 23.0 23
  122.09627 50.0 50
  123.10312 192.0 192
  129.07713 14.0 14
  131.08696 29.0 29
  131.09062 66.0 66
  133.53963 23.0 23
  140.1118 13.0 13
  145.09879 17.0 17
  145.10567 61.0 61
  145.11147 89.0 89
  146.09641 16.0 16
  156.08415 1000.0 999
  157.0864 21.0 21
  158.07817 17.0 17
  158.08629 48.0 48
  158.09573 67.0 67
  177.0652 16.0 16
  177.0813 17.0 17
  182.21602 14.0 14
  202.11502 40.0 40
  202.12959 44.0 44
  203.13417 23.0 23
  203.14371 25.0 25
  204.07265 35.0 35
  204.08516 105.0 105
  204.09622 142.0 142
  204.15111 13.0 13
  204.18135 17.0 17
//