MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010464
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010464
RECORD_TITLE: PHTHALIC 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$NAME: PHTHALIC ACID
CH$NAME: 1,2-BENZENEDICABOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H6O4
CH$EXACT_MASS: 166.02661
CH$SMILES: OC(=O)c(c1)c(ccc1)C(O)=O
CH$IUPAC: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
CH$LINK: CAS
88-99-3
CH$LINK: INCHIKEY
XNGIFLGASWRNHJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8021484
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$SPLASH: splash10-0zor-9500000000-e5ec33e3312a4a87ea39
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
17 1.78 18
18 5.07 51
26 3.18 32
27 6.47 65
28 1.47 15
29 3.78 38
37 10.87 109
38 14.65 147
39 35.64 356
44 1.39 14
45 26.45 265
47 1.71 17
49 6.76 68
50 58.78 588
51 29.39 294
52 7.46 75
53 8.82 88
55 1.04 10
61 2.92 29
62 3.08 31
63 6.64 66
64 5.52 55
65 42.32 423
66 6.25 63
73 5.73 57
74 26.39 264
75 17.37 174
76 51.68 517
77 42.05 421
78 6.32 63
92 6.23 62
93 11.85 119
94 4.95 50
104 34.57 346
105 99.99 999
106 7.85 79
121 5.51 55
122 89.47 895
123 7.32 73
148 4.52 45
149 19.79 198
150 1.86 19
166 7.66 77
167 3.82 38
//