ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010819
RECORD_TITLE: PATA-TOLUENESULFONAMIDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUJISE Y, HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA

CH$NAME: PATA-TOLUENESULFONAMIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₉NO₂S
CH$EXACT_MASS: 171.03540
CH$SMILES: Cc(c1)ccc(c1)S(N)(=O)=O
CH$IUPAC: InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
CH$LINK: INCHIKEY LMYRWZFENFIFIT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8029105

AC$INSTRUMENT: JEOL JMS-D-3000
AC$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$SPLASH: splash10-052f-9600000000-fdb31afc4222913bb280
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  41 2.81 28
  44 4.66 47
  50 2.91 29
  51 4.31 43
  52 1.41 14
  53 1.03 10
  62 2.12 21
  63 6.56 66
  64 3.09 31
  65 21.56 216
  66 1.28 13
  77 3.31 33
  78 1.24 12
  79 1.9 19
  89 5.69 57
  90 3.2 32
  91 99.99 999
  92 8.31 83
  106 3.71 37
  107 15.03 150
  108 12.86 129
  109 1.07 11
  155 39.15 392
  156 3.43 34
  157 2.05 21
  171 45.54 455
  172 4.28 43
  173 2.4 24
//