ACCESSION: MSBNK-RIKEN-PR303488
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$SPLASH: splash10-0a4i-1920000000-83d585edef340583adc5
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  55.05276 12.0 12
  69.07164 22.0 22
  70.06979 9.0 9
  81.0725 9.0 9
  94.06179 7.0 7
  95.08515 11.0 11
  96.08174 6.0 6
  97.10162 106.0 106
  98.11018 12.0 12
  105.07003 10.0 10
  112.16611 8.0 8
  113.04132 6.0 6
  114.03618 5.0 5
  120.54331 7.0 7
  122.09235 5.0 5
  122.09851 10.0 10
  123.10429 44.0 44
  125.6949 5.0 5
  125.98628 7.0 7
  129.07944 32.0 32
  131.08757 50.0 50
  133.07812 7.0 7
  139.05576 8.0 8
  140.10777 10.0 10
  142.12346 7.0 7
  143.08643 11.0 11
  144.24326 7.0 7
  145.10443 133.0 133
  145.1116 35.0 35
  146.08963 11.0 11
  147.08862 8.0 8
  154.95479 9.0 9
  156.05859 12.0 12
  156.08376 1000.0 999
  157.08028 21.0 21
  157.09067 44.0 44
  158.06987 9.0 9
  158.08644 50.0 50
  162.13931 8.0 8
  163.09099 10.0 10
  164.23764 12.0 12
  170.09879 9.0 9
  202.12909 99.0 99
  203.11307 13.0 13
  203.12129 37.0 37
  203.13113 33.0 33
  204.07857 79.0 79
  204.0914 176.0 176
  204.10583 15.0 15
  204.12083 44.0 44
  204.13779 14.0 14
//