MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000473
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000473
RECORD_TITLE: BENZOTHIAZOLE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: BENZOTHIAZOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H5NS
CH$EXACT_MASS: 135.01427
CH$SMILES: c(c2)cc(n1)c(c2)sc1
CH$IUPAC: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
CH$LINK: INCHIKEY
IOJUPLGTWVMSFF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7024586
AC$INSTRUMENT: MX-1303
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 50 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-000i-6900000000-101b2ad37661f6438179
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
27 1.8 18
29 1 10
37 2.6 26
38 0.37 4
39 4.9 49
40 1.4 14
41 1.2 12
43 0.35 4
45 8 80
50 4.3 43
51 2.1 21
53 0.12 1
54 7.6 76
57 1.6 16
58 8.3 83
61 0.21 2
62 3.7 37
63 10.3 103
64 2.8 28
67.5 0.32 3
69 20.2 202
70 1.4 14
71 1.5 15
74 0.26 3
75 1.9 19
76 1.2 12
77 1.5 15
81 0.49 5
82 13.5 135
83 1 10
84 3.3 33
91 0.95 10
93 1.6 16
107 1.9 19
108 35.8 358
109 0.42 4
110 2 20
134 1.7 17
135 99.99 999
136 0.95 10
137 5.2 52
//