MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000924

7-METHYLTHIOHEPTANENITRILE; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000924
RECORD_TITLE: 7-METHYLTHIOHEPTANENITRILE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KAMEOKA H, DEPT. OF APPLIED CHEMISTRY, FAC. OF SCI. AND ENGINEERING, KINKI UNIV.
LICENSE: CC BY-NC-SA

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CH$NAME: 7-METHYLTHIOHEPTANENITRILE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₅NS
CH$EXACT_MASS: 157.09252
CH$SMILES: N#CCCCCCCSC
CH$IUPAC: InChI=1S/C8H15NS/c1-10-8-6-4-2-3-5-7-9/h2-6,8H2,1H3
CH$LINK: COMPTOX DTXSID90415760
CH$LINK: INCHIKEY MAMGGQVRQMBXMB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5319789

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AC$INSTRUMENT: SHIMADZU LKB-9000B
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

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MS$FOCUSED_ION: ION_TYPE [M]+*

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PK$SPLASH: splash10-03e9-9000000000-6a5898b538c7fbb464ae
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41 11 110
  55 16.5 165
  61 99.99 999
  62 0.8 8
  63 5.5 55
  69 32.5 325
  81 11 110
  82 4.35 44
  83 99 990
  96 18.5 185
  110 14 140
  142 0.25 3
  157 13.5 135
  158 1.5 15
  159 1 10
//