MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007228
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007228
RECORD_TITLE: 4-METHYLBENZOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 4-METHYLBENZOIC ACID
CH$NAME: PTOLUIC 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: PUBCHEM
CID:7470
CH$LINK: COMPTOX
DTXSID6021618
AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00kf-9100000000-3b1431942b051b906d31
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
17 10.5 105
18 47.6 476
27 2.9 29
28 0.45 5
29 2.9 29
39 7.6 76
40 2.6 26
41 0.61 6
43 3.9 39
51 5.5 55
52 2.9 29
53 0.21 2
55 2.6 26
61 3.2 32
63 4.7 47
64 0.39 4
65 15.8 158
66 4.7 47
69 4.2 42
73 0.32 3
75 3.7 37
77 7.6 76
78 5.3 53
79 0.47 5
83 4.5 45
89 8.7 87
90 5.8 58
91 99.99 999
92 17.9 179
101 6.8 68
107 7.9 79
118 4.11 41
119 6.1 61
129 3.4 34
135 2.9 29
136 4.13 41
137 5.5 55
//