MassBank Record: PR303484

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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: PR303484
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$SPLASH: splash10-0pb9-1940000000-3622a7758f6c5ba5844d
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.05314 5.0 5
  69.06945 22.0 22
  97.08981 7.0 7
  97.09978 129.0 129
  98.10645 18.0 18
  98.11231 7.0 7
  99.02676 6.0 6
  110.97672 6.0 6
  112.09633 7.0 7
  112.10804 23.0 23
  112.11501 10.0 10
  113.04649 7.0 7
  113.11938 10.0 10
  114.03744 7.0 7
  115.33801 7.0 7
  123.10311 32.0 32
  123.10996 19.0 19
  127.05659 6.0 6
  129.0746 10.0 10
  131.08534 28.0 28
  131.09219 15.0 15
  131.10521 14.0 14
  139.06056 6.0 6
  143.12538 7.0 7
  145.10121 34.0 34
  145.10941 42.0 42
  146.11151 9.0 9
  156.05472 7.0 7
  156.06305 5.0 5
  156.08411 1000.0 999
  157.08727 103.0 103
  158.08127 44.0 44
  159.08366 17.0 17
  162.8976 8.0 8
  165.9241 7.0 7
  202.1077 12.0 12
  202.12624 130.0 130
  203.12576 17.0 17
  203.13857 17.0 17
  204.02106 5.0 5
  204.064 6.0 6
  204.08891 460.0 460
  204.10501 22.0 22
  204.11441 6.0 6
  204.13332 5.0 5
  204.14499 22.0 22
//