MassBank Record: PR303492

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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: PR303492
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$SPLASH: splash10-0pb9-1930000000-c8faf8c405e39ad0d1c9
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  55.05288 11.0 11
  69.07576 9.0 9
  70.96419 12.0 12
  84.07673 7.0 7
  92.76366 6.0 6
  93.09396 6.0 6
  95.08579 14.0 14
  97.10076 119.0 119
  97.10575 26.0 26
  98.09422 6.0 6
  98.10472 13.0 13
  99.72433 7.0 7
  101.02821 8.0 8
  112.11591 14.0 14
  114.03734 7.0 7
  116.03726 6.0 6
  122.10015 5.0 5
  122.10453 14.0 14
  123.08703 6.0 6
  123.10406 83.0 83
  124.11078 8.0 8
  126.31187 6.0 6
  129.0692 9.0 9
  131.07672 8.0 8
  131.08658 91.0 91
  131.095 17.0 17
  132.09254 6.0 6
  133.0903 7.0 7
  139.05933 7.0 7
  145.10388 93.0 93
  146.10574 17.0 17
  147.09811 9.0 9
  150.74634 7.0 7
  153.10049 10.0 10
  153.24507 6.0 6
  156.05222 8.0 8
  156.05875 8.0 8
  156.08354 1000.0 999
  157.00095 5.0 5
  157.07146 6.0 6
  157.08653 108.0 108
  158.06161 9.0 9
  158.07526 40.0 40
  158.08438 39.0 39
  158.09192 9.0 9
  159.08197 12.0 12
  176.96515 10.0 10
  177.08582 7.0 7
  202.0793 8.0 8
  202.12857 134.0 134
  203.12567 12.0 12
  203.13525 10.0 10
  204.05206 7.0 7
  204.0871 391.0 391
  204.09669 109.0 109
  204.12146 21.0 21
  204.13554 23.0 23
  204.14519 29.0 29
  204.17903 6.0 6
//