ACCESSION: MSBNK-RIKEN-PR310457
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: Annotation level-1

CH$NAME: 7-Methylsulfenylheptyl isothiocyanate
CH$COMPOUND_CLASS: Glucosinolate breakdown metabolites
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 9.19
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 204.08752

PK$SPLASH: splash10-0a4i-1920000000-aaa00a054932dabbde9e
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  55.05166 20.0 16
  63.00811 30.0 24
  69.06987 36.0 29
  70.06754 40.0 32
  80.04617 27.0 21
  80.05308 54.0 43
  81.06906 18.0 14
  95.0802 18.0 14
  97.08529 21.0 17
  97.09938 201.0 159
  98.89403 27.0 21
  100.02197 18.0 14
  108.08261 18.0 14
  110.09731 38.0 30
  112.10963 19.0 15
  114.03297 22.0 17
  114.05046 29.0 23
  122.09627 63.0 50
  123.10312 242.0 192
  129.07713 18.0 14
  131.08696 37.0 29
  131.09062 83.0 66
  133.53963 29.0 23
  140.1118 17.0 13
  145.09879 21.0 17
  145.10567 77.0 61
  145.11147 112.0 89
  146.09641 20.0 16
  156.08415 1260.0 999
  157.0864 26.0 21
  158.07817 22.0 17
  158.08629 61.0 48
  158.09573 85.0 67
  177.0652 20.0 16
  177.0813 22.0 17
  182.21602 18.0 14
  202.11502 50.0 40
  202.12959 55.0 44
  203.13417 29.0 23
  203.14371 31.0 25
  204.07265 44.0 35
  204.08516 132.0 105
  204.09622 179.0 142
  204.15111 17.0 13
  204.18135 22.0 17
//