MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000177
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000177
RECORD_TITLE: ORTHO BROMOTOLUENE; 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$NAME: ORTHO BROMOTOLUENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H7Br
CH$EXACT_MASS: 169.97311
CH$SMILES: Cc(c1)c(Br)ccc1
CH$IUPAC: InChI=1S/C7H7Br/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
CH$LINK: INCHIKEY
QSSXJPIWXQTSIX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2024660
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$SPLASH: splash10-006x-9400000000-7794c6b57fdd320dc8b6
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
38 2.76 28
39 11.12 111
41 1.31 13
43 1.09 11
45 2.33 23
50 5.45 55
51 4.58 46
61 1.82 18
62 4.72 47
63 11.7 117
64 2.54 25
65 23.84 238
89 11.48 115
90 8.36 84
91 99.99 999
92 7.12 71
169 3.49 35
170 46.88 469
171 6.9 69
172 45.28 453
173 2.91 29
//
system version 2.2.6-SNAPSHOT