MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005274
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005274
RECORD_TITLE: P-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$NAME: P-CHLOROBENZOIC ACID
CH$NAME: 4-CHLOROBENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H5ClO2
CH$EXACT_MASS: 155.99781
CH$SMILES: OC(=O)c(c1)ccc(Cl)c1
CH$IUPAC: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
CH$LINK: INCHIKEY
XRHGYUZYPHTUJZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9024772
AC$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: splash10-0bti-4900000000-77e4728242ff5dcde92a
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
26 1.19 12
27 1.68 17
28 7.67 77
36 2.48 25
37 5.51 55
37.5 5.65 57
38 9.7 97
39 4.21 42
44 2.92 29
45 3.2 32
49 3.37 34
50 26.22 262
51 12.46 125
52 1.01 10
53 1.8 18
55.5 3.21 32
56.5 1.01 10
61 1.91 19
62 1.4 14
63 1.97 20
64 4.54 45
65 4.6 46
69.5 3.2 32
70.5 1.12 11
73 4.39 44
74 16.23 162
75 33.6 336
76 8.88 89
77 7.36 74
84 1.79 18
85 3.93 39
87 1.35 14
99 1.07 11
104 1.01 10
110 2.03 20
111 49.16 492
112 4.6 46
113 16.66 167
114 1.28 13
128 2.71 27
130 1.07 11
139 99.99 999
140 8.31 83
141 34.22 342
142 2.69 27
156 84.69 847
157 6.74 67
158 29.29 293
159 2.19 22
//
system version 2.2.6-SNAPSHOT