MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002809
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
//