MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010465
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010465
RECORD_TITLE: ISOPHTHALIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: ISOPHTHALIC ACID
CH$NAME: 1,3-BENZENEDICABOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H6O4
CH$EXACT_MASS: 166.02661
CH$SMILES: OC(=O)c(c1)cc(cc1)C(O)=O
CH$IUPAC: InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
CH$LINK: INCHIKEY
QQVIHTHCMHWDBS-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3021485
AC$INSTRUMENT: HITACHI M-80A
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: splash10-014j-9800000000-17177e329f5b005af1b8
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
26 1.22 12
27 3.64 36
29 2.12 21
37 4.42 44
38 7.31 73
39 20.24 202
40 1.17 12
45 20.08 201
49 2.82 28
50 29.29 293
51 19.27 193
52 3.83 38
53 5.53 55
61 1.38 14
62 1.96 20
63 4 40
64 2.27 23
65 52.13 521
66 5.52 55
73 3.49 35
74 18.27 183
75 16.65 167
76 20.94 209
77 12.54 125
78 1.43 14
79 1.53 15
92 2.59 26
93 5.24 52
103 2.94 29
104 3.1 31
105 3.62 36
121 28.85 289
122 2.87 29
138 1.28 13
149 99.99 999
150 9.16 92
151 1.01 10
166 85.52 855
167 10.64 106
168 1.29 13
//