MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008978
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008978
RECORD_TITLE: 4-TOLUIC 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$NAME: 4-TOLUIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H8O2
CH$EXACT_MASS: 136.05243
CH$SMILES: Cc(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
CH$LINK: CAS
99-94-5
CH$LINK: INCHIKEY
LPNBBFKOUUSUDB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6021618
AC$INSTRUMENT: HITACHI M-80
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: splash10-00ko-9400000000-c8a3887fcb4e16259702
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
18 1.5 15
26 1.3 13
27 6.4 64
28 17.4 174
29 1.1 11
32 4.3 43
37 2.6 26
38 5.9 59
39 28.4 284
40 3 30
41 5.8 58
43 3.5 35
44 1.9 19
45 7.2 72
45.5 3.9 39
49 1.3 13
50 9.9 99
51 13.6 136
52 3.3 33
53 3.6 36
54 1.1 11
55 1.1 11
59 6.3 63
59.5 1.1 11
61 3.1 31
62 7.6 76
63 17.7 177
64 4.5 45
65 33.1 331
66 2.6 26
73 0.8 8
74 2.6 26
75 2.1 21
76 1.5 15
77 6.9 69
78 1.4 14
79 2.2 22
85 1.1 11
86 1.9 19
87 1.6 16
89 10.2 102
90 8.9 89
91 99.99 999
92 22.8 228
93 1.9 19
105 2 20
106 0.8 8
107 5.3 53
108 1.4 14
118 2.7 27
119 62.8 628
120 8.2 82
121 1.6 16
135 2.8 28
136 67.8 678
137 8.6 86
138 0.8 8
//