ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002809
RECORD_TITLE: INDOMETHACIN; 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$NAME: INDOMETHACIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₁₆ClNO₄
CH$EXACT_MASS: 357.07679
CH$SMILES: COc(c3)cc(c(CC(O)=O)1)c(c3)n(C(=O)c(c2)ccc(Cl)c2)c(C)1
CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9020740

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$SPLASH: splash10-002f-9100000000-2545b33ef519ca9557d7
PK$NUM_PEAK: 204
PK$PEAK: m/z int. rel.int.
  24 1.4 14
  25 3 30
  26 14 140
  27 3.5 35
  28 89.1 891
  29 82.1 821
  30 16 160
  31 8.11 81
  32 10 100
  33 2.5 25
  34 1 10
  35 0.02 0
  36 7 70
  37 4 40
  38 8 80
  39 0.32 3
  40 9 90
  41 52 520
  42 40 400
  43 0.65 7
  44 99.99 999
  45 24 240
  46 4 40
  47 0.04 0
  48 1 10
  49 4.5 45
  50 7 70
  51 0.08 1
  52 6 60
  53 11 110
  54 9 90
  55 0.16 2
  56 16 160
  57 37 370
  58 8.5 85
  59 0.05 1
  60 60 600
  61 34 340
  62 4 40
  63 0.03 0
  64 2 20
  65 1 10
  66 4 40
  67 0.14 1
  68 8 80
  69 21 210
  70 12 120
  71 0.16 2
  72 16 160
  73 56 560
  74 10.4 104
  75 0.84 8
  76 2 20
  77 11 110
  78 4 40
  79 0.06 1
  80 4 40
  81 3.5 35
  82 4 40
  83 0.03 0
  84 3 30
  85 4 40
  86 2 20
  87 0.15 2
  88 0.4 4
  89 0.4 4
  90 1 10
  91 0.26 3
  92 1.9 19
  93 1.5 15
  94 1 10
  95 0.01 0
  96 2 20
  97 3 30
  98 2 20
  99 0.01 0
  100 3 30
  101 2 20
  102 8 80
  103 0.04 0
  104 6 60
  105 2 20
  106 3.1 31
  107 0.15 2
  108 1 10
  109 0.4 4
  110 1.5 15
  111 0.09 1
  112 4 40
  113 2 20
  114 1.5 15
  115 0.02 0
  116 1.5 15
  117 2 20
  118 2.5 25
  119 0.26 3
  120 3 30
  121 3.1 31
  122 1.5 15
  123 0.15 2
  124 2 20
  125 2 20
  126 3.5 35
  127 0.15 2
  128 1.5 15
  129 2 20
  130 1 10
  131 0.02 0
  132 1 10
  133 0.5 5
  134 0.5 5
  135 0.01 0
  136 2.6 26
  137 1 10
  138 2 20
  139 4.01 40
  140 8.5 85
  141 18.5 185
  142 2 20
  143 0.01 0
  144 2 20
  145 1 10
  146 0.2 2
  147 0.06 1
  148 1.4 14
  149 0.4 4
  150 1 10
  151 0.01 0
  152 0.4 4
  153 0.5 5
  154 0.6 6
  155 0.05 1
  156 0.4 4
  157 1 10
  158 5 50
  159 0.02 0
  160 2 20
  161 1 10
  162 0.2 2
  163 0.01 0
  164 0.5 5
  165 1 10
  166 2 20
  167 0.05 1
  168 4 40
  169 1 10
  170 0.5 5
  171 0.03 0
  172 2 20
  173 5 50
  174 7 70
  175 0.03 0
  176 2 20
  177 1.5 15
  178 1 10
  179 0.05 1
  180 0.2 2
  181 0.1 1
  182 0.3 3
  183 0.03 0
  184 2 20
  185 3 30
  186 0.5 5
  187 0.05 1
  218 0.5 5
  219 3.5 35
  220 1 10
  221 0.01 0
  222 0.2 2
  240 0.2 2
  241 0.4 4
  242 0.02 0
  248 1 10
  249 0.4 4
  250 0.2 2
  251 0.01 0
  261 0.1 1
  262 0.3 3
  263 0.2 2
  264 0.01 0
  295 0.4 4
  296 0.6 6
  297 0.3 3
  298 0.02 0
  299 0.1 1
  311 0.4 4
  312 1.2 12
  313 0.06 1
  314 0.4 4
  315 0.2 2
  316 0.1 1
  322 0.02 0
  323 0.7 7
  324 0.3 3
  325 0.1 1
  337 0.01 0
  338 0.3 3
  339 0.5 5
  340 0.2 2
  357 0.85 9
  358 2 20
  359 4.5 45
  360 1 10
  361 0.5 5
//