MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001007
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001007
RECORD_TITLE: ORTHO-CHLOROBENZOIC 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$NAME: ORTHO-CHLOROBENZOIC ACID
CH$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$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-052u-5900000000-7b57c648887a7aae41a8
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
27 2.14 21
28 2.47 25
29 1.26 13
37 4.18 42
37.5 2.25 23
38 6.98 70
39 5.82 58
41 1.54 15
43 1.92 19
44 1.59 16
45 3.3 33
49 2.75 28
50 22.69 227
51 12.2 122
55 1.65 17
55.5 1.87 19
57 1.92 19
61 1.81 18
62 1.21 12
63 2.69 27
64 3.3 33
65 4.07 41
69 1.81 18
69.5 1.87 19
70 1.59 16
73 3.19 32
74 10.44 104
75 30.93 309
76 15.16 152
77 9.23 92
84 1.54 15
85 2.75 28
92 1.65 17
95 14.51 145
111 37.36 374
112 4.12 41
113 11.87 119
123 19.4 194
128 2.31 23
130 2.2 22
139 99.99 999
140 22.42 224
141 35.33 353
142 2.86 29
156 64.29 643
157 4.95 50
158 20.6 206
159 1.48 15
//