ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000925
RECORD_TITLE: 2-PHENYLETHYL ISOTHIOCYANATE; 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

CH$NAME: 2-PHENYLETHYL ISOTHIOCYANATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₉NS
CH$EXACT_MASS: 163.04557
CH$SMILES: S=C=NCCc(c1)cccc1
CH$IUPAC: InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
CH$LINK: INCHIKEY IZJDOKYDEWTZSO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021120

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

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0lxx-9600000000-1487c40cb717ac50d540
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  39 9.1 91
  50 14.1 141
  51 29.3 293
  58 0.61 6
  63 27.3 273
  65 45.5 455
  72 47.5 475
  77 5.25 53
  78 30.3 303
  79 40.4 404
  89 22.2 222
  90 0.91 9
  91 91.9 919
  92 54.6 546
  101 3 30
  102 1.01 10
  103 44.4 444
  104 23.2 232
  105 75.8 758
  106 1.41 14
  128 6.1 61
  135 9.1 91
  163 99.99 999
  164 3.33 33
  165 15.2 152
//