ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008176
RECORD_TITLE: 2-MESITYLENESULFONIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA
CH$NAME: 2-MESITYLENESULFONIC ACID
CH$NAME: 2,4,6-TRIMETHYLBENZENESULFONIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H12O3S
CH$EXACT_MASS: 200.05071
CH$SMILES: Cc(c1)cc(C)c(c(C)1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)
CH$LINK: CAS 3453-83-6
CH$LINK: INCHIKEY LXFQSRIDYRFTJW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20188076
AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-0gb9-3920000000-ca7810617a8f037fc7ac
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  17 1.63 16
  18 7.14 71
  27 3.72 37
  39 8.85 89
  40 1.19 12
  41 4.75 48
  48 1.57 16
  50 2.23 22
  51 6.93 69
  52 2.57 26
  53 4 40
  62 1.22 12
  63 5.8 58
  64 1.78 18
  65 11.49 115
  66 1.5 15
  67 1.09 11
  74 1.01 10
  75 1.34 13
  76 1.24 12
  77 13.21 132
  78 7.67 77
  79 5.86 59
  81 1.29 13
  82 2.5 25
  89 2.95 30
  90 1.32 13
  91 36.39 364
  92 5.43 54
  93 1.66 17
  102 3.64 36
  103 32.61 326
  104 7.14 71
  105 15.83 158
  106 3.4 34
  107 2.13 21
  115 17.63 176
  116 5.69 57
  117 74.37 744
  118 99.99 999
  119 38.64 386
  120 19.9 199
  121 4.95 50
  134 38.15 382
  135 19.11 191
  136 4.04 40
  164 4.36 44
  165 3.77 38
  166 1.08 11
  182 3.12 31
  183 6.61 66
  184 1.64 16
  199 2.11 21
  200 86.57 866
  201 18.07 181
  202 5.69 57
//
