MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004691
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004691
RECORD_TITLE: ORTHO-BROMOTOLUENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: ORTHO-BROMOTOLUENE
CH$NAME: 2-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: CAS
95-46-5
CH$LINK: INCHIKEY
QSSXJPIWXQTSIX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2024660
AC$INSTRUMENT: JEOL JMS-D-3000
AC$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$SPLASH: splash10-006x-9500000000-1eab3a6a4824ddea82d3
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
43 1.66 17
44 1.34 13
45 5.14 51
50 4.54 45
51 5 50
52 1.1 11
61 1.95 20
62 5.36 54
63 13.02 130
64 3.76 38
65 18.1 181
74 1.63 16
75 1.45 15
85 2.87 29
86 2.83 28
89 17.89 179
90 19.95 200
91 99.99 999
92 7.8 78
169 4.72 47
170 53.31 533
171 8.59 86
172 52.39 524
173 4.08 41
//