MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003093
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
//