MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011623
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011623
RECORD_TITLE: TEREPHTHALIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
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$LINK: CAS
100-21-0
CH$LINK: INCHIKEY
KKEYFWRCBNTPAC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6026080
AC$INSTRUMENT: HITACHI M-2500
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-4900000000-95e39c2780c93f2f98fd
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
37 1.8 18
38 2.88 29
39 6.05 61
44 1.12 11
45 7.38 74
49 1.27 13
50 12.53 125
51 8.38 84
52 1.84 18
53 2.53 25
63 1.75 18
65 26.12 261
66 1.95 20
73 2.19 22
74 10.52 105
75 8.93 89
76 9.06 91
77 5.66 57
78 1.04 10
93 3.72 37
103 2.85 29
104 3.58 36
105 2.86 29
120 1.16 12
121 27.99 280
122 2.89 29
138 2.31 23
148 1.06 11
149 99.99 999
150 8.97 90
166 91.76 918
167 8.46 85
168 1.1 11
//