MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009592
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009592
RECORD_TITLE: TEREPHTHALIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA
CH$NAME: TEREPHTHALIC ACID
CH$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$INSTRUMENT: JEOL JMS-AX-505-H
AC$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$SPLASH: splash10-014j-9500000000-6b6ec61e945c382eed89
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
23 1.01 10
26 1.65 17
27 7.15 72
29 9.25 93
31 3.54 35
32 3.64 36
37 4.75 48
38 10.59 106
39 29.25 293
40 2.55 26
41 8.43 84
42 3.24 32
43 8.07 81
44 4.4 44
45 17.4 174
49 4.68 47
50 44.82 448
51 35.32 353
52 4.45 45
53 7.77 78
55 1.81 18
56 2.24 22
57 3.11 31
59 3.19 32
60 2.8 28
61 4.04 40
62 8.47 85
63 10.82 108
65 93.66 937
66 7.05 71
67 1.73 17
68 3.58 36
69 2.75 28
71 3.05 31
72 1.74 17
73 11.01 110
74 45.36 454
75 30.27 303
76 36.28 363
77 12.04 120
78 3.5 35
81 4.44 44
83 1.82 18
86 1.19 12
90 1.5 15
92 1.09 11
93 8.62 86
98 1.01 10
101 2.79 28
102 2.31 23
103 8.3 83
104 11.11 111
105 6.83 68
115 1.61 16
119 3.53 35
120 2.24 22
121 42.97 430
122 6.16 62
138 5.29 53
148 7.68 77
149 99.99 999
150 9.17 92
166 88.83 888
167 6.73 67
168 1.39 14
//