MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005285
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005285
RECORD_TITLE: O-CHLOROBENZOIC 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$NAME: O-CHLOROBENZOIC ACID
CH$NAME: 2-CHLOROBENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H5ClO2
CH$EXACT_MASS: 155.99781
CH$SMILES: OC(=O)c(c1)c(Cl)ccc1
CH$IUPAC: InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
CH$LINK: INCHIKEY
IKCLCGXPQILATA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4024771
AC$INSTRUMENT: HITACHI RMU-6M
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: splash10-0a4r-4900000000-5757c9282425922eb936
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
27 1.74 17
37 4.84 48
37.5 2.9 29
38 7.17 72
39 5.62 56
45 3.19 32
49 3.34 33
50 23.63 236
51 12.58 126
53 1.45 15
55.5 2.51 25
60 1.16 12
61 1.45 15
62 1.26 13
63 2.51 25
64 2.61 26
65 4.5 45
69.5 3.15 32
70.5 1.16 12
73 3.39 34
74 12.06 121
75 28.58 286
76 16.71 167
77 9.06 91
78 1.16 12
84 2.13 21
85 3.63 36
86 1.06 11
87 1.35 14
92 1.4 14
110 1.45 15
111 36.56 366
112 3.97 40
113 11.86 119
114 1.3 13
121 1.5 15
128 2.91 29
139 99.99 999
140 8.51 85
141 33.03 330
142 2.47 25
156 81.65 817
157 6.83 68
158 26.93 269
159 2.13 21
//