MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010452
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010452
RECORD_TITLE: TEREPHTHALIC 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$NAME: TEREPHTHALIC ACID
CH$NAME: 1,4-BENZENEDICARBOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H6O4
CH$EXACT_MASS: 166.02661
CH$SMILES: OC(=O)c(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
CH$LINK: INCHIKEY
KKEYFWRCBNTPAC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6026080
AC$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-6900000000-1a7e017001fe0602a248
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
27 1.61 16
28 3.73 37
29 1.11 11
37 2.07 21
38 3.4 34
39 12.2 122
45 10.82 108
49 1.1 11
50 12.33 123
51 9.92 99
52 1.81 18
53 3.84 38
62 1.03 10
63 3.21 32
64 1.19 12
65 44.32 443
66 3.57 36
73 1.36 14
74 9.04 90
75 8.28 83
76 11.27 113
77 5.85 59
78 1.47 15
79 2.42 24
93 2.38 24
103 2.09 21
104 3.21 32
105 3.07 31
121 13.74 137
122 1.93 19
138 1.68 17
149 99.99 999
150 9.76 98
151 1.22 12
155 1.11 11
166 74.74 747
167 15.7 157
168 1.69 17
//
system version 2.2.8-SNAPSHOT