MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010338
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010338
RECORD_TITLE: ORTHO-IODOBENZOIC 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$NAME: ORTHO-IODOBENZOIC ACID
CH$NAME: 2-IODOBENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H5IO2
CH$EXACT_MASS: 247.93342
CH$SMILES: OC(=O)c(c1)c(I)ccc1
CH$IUPAC: InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
CH$LINK: CAS
88-67-5
CH$LINK: INCHIKEY
CJNZAXGUTKBIHP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6058976
AC$INSTRUMENT: HITACHI M-80A
AC$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$SPLASH: splash10-0002-7090000000-f67078fe9cfb77872338
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
27 1.36 14
28 2.4 24
37 2.37 24
38 2.58 26
39 12.99 130
45 4.32 43
49 2.06 21
50 18.62 186
51 8.69 87
53 2.41 24
63 2.59 26
64 1.76 18
65 32.14 321
66 2.13 21
73 1.68 17
74 7.47 75
75 7.2 72
76 15.86 159
77 4.86 49
78 1.1 11
92 2.81 28
93 4.42 44
104 1.99 20
121 5.85 59
127 5.93 59
138 1.66 17
203 5.36 54
231 49.44 494
232 3.84 38
248 99.99 999
249 10.31 103
//