MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005702
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005702
RECORD_TITLE: 1,3,5-BENZENETRICARBOXYLIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: 1,3,5-BENZENETRICARBOXYLIC ACID
CH$NAME: TRIMESIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H6O6
CH$EXACT_MASS: 210.01644
CH$SMILES: OC(=O)c(c1)cc(C(O)=O)cc(C(O)=O)1
CH$IUPAC: InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
CH$LINK: CAS
554-95-0
CH$LINK: INCHIKEY
QMKYBPDZANOJGF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8021488
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$SPLASH: splash10-0296-9420000000-71690f781c3736b430e7
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
17 0.5 5
18 2.04 20
27 1.57 16
28 3.29 33
29 1.41 14
32 1.01 10
35 1.59 16
36 3.44 34
37 2.9 29
38 3.76 38
39 11.3 113
40 0.73 7
41 2.74 27
42 1.16 12
43 3.66 37
44 4.19 42
45 22.31 223
46 0.55 6
47 2.61 26
48 1.31 13
49 3.55 36
50 18.39 184
51 13.79 138
52 2.97 30
53 16.66 167
54 1.29 13
55 5.08 51
56 1.62 16
57 3 30
58 0.7 7
59 0.4 4
60 0.74 7
61 2.85 29
62 5.08 51
63 14.59 146
64 5.36 54
65 42.08 421
66 3.53 35
67 1.54 15
68 0.47 5
69 4.33 43
70 1.3 13
71 1.65 17
72 0.98 10
73 6.93 69
74 32.34 323
75 33.5 335
76 4.86 49
77 5.48 55
78 1.5 15
79 2.31 23
80 0.87 9
81 33.85 339
82 2.65 27
83 7.76 78
84 1.35 14
85 4.79 48
86 0.72 7
87 1.16 12
88 0.93 9
89 0.61 6
90 1.2 12
91 4.79 48
92 2.89 29
93 1.95 20
94 0.45 5
95 0.58 6
100 0.41 4
101 1.7 17
102 4.24 42
103 1.81 18
104 0.66 7
105 1.02 10
106 0.38 4
107 1.14 11
108 0.52 5
109 4 40
110 0.32 3
119 7.13 71
120 7.39 74
121 2.85 29
122 0.53 5
147 1.28 13
148 1.01 10
149 1.59 16
150 0.21 2
165 18.11 181
166 1.92 19
167 0.51 5
182 0.74 7
183 0.42 4
185 0.42 4
189 0.73 7
191 1.43 14
192 0.25 3
193 99.99 999
194 10.23 102
195 1.75 18
196 0.29 3
209 0.89 9
210 78.95 790
211 7.77 78
212 1.19 12
213 0.25 3
//