ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003093
RECORD_TITLE: ACETYLSALICYLIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: ACETYLSALICYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₈O₄
CH$EXACT_MASS: 180.04226
CH$SMILES: CC(=O)Oc(c1)c(ccc1)C(O)=O
CH$IUPAC: InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
CH$LINK: INCHIKEY BSYNRYMUTXBXSQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5020108

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-00dl-9400000000-64327d3bef0063cf4fe1
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  24 1 10
  25 2 20
  26 2.8 28
  27 0.49 5
  28 41.9 419
  29 6 60
  31 2.3 23
  32 0.19 2
  36 2 20
  37 3.4 34
  38 8.1 81
  39 2.02 20
  40 3.1 31
  41 8.4 84
  42 31 310
  43 8.65 87
  44 10.9 109
  45 19.4 194
  46 2.1 21
  47 0.14 1
  49 1.3 13
  50 5.9 59
  51 4.4 44
  52 0.19 2
  53 7.2 72
  54 1.4 14
  55 3.1 31
  56 0.12 1
  57 1.3 13
  58 0.1 1
  60 12.1 121
  61 0.3 3
  62 5.2 52
  63 17 170
  64 18 180
  65 1.59 16
  66 4.3 43
  67 1.1 11
  68 1 10
  69 0.14 1
  70 0.2 2
  71 1.1 11
  72 0.2 2
  73 0.02 0
  74 2.8 28
  75 2.8 28
  76 2.9 29
  77 0.42 4
  78 2.3 23
  79 1.3 13
  80 0.4 4
  81 0.44 4
  82 1.1 11
  83 0.9 9
  84 0.4 4
  85 0.02 0
  90 0.4 4
  91 2.4 24
  92 55.2 552
  93 0.09 1
  94 6.2 62
  95 1.4 14
  96 0.2 2
  103 0.01 0
  104 1 10
  105 1.4 14
  106 0.5 5
  107 0.04 0
  108 0.4 4
  109 1.9 19
  111 0.1 1
  112 0.02 0
  113 0.4 4
  114 1 10
  118 0.4 4
  119 0.11 1
  120 99.99 999
  121 20.4 204
  122 3.6 36
  123 0.01 0
  135 2 20
  136 1 10
  137 1.4 14
  138 0.58 6
  139 6.2 62
  140 1.5 15
  161 0.4 4
  162 0.14 1
  163 2.1 21
  164 0.9 9
  165 0.2 2
  166 0.01 0
  177 1.2 12
  178 0.9 9
  179 1 10
  180 0.03 0
  181 1.1 11
  182 0.2 2
//