MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010795
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010795
RECORD_TITLE: ORTHO-TOLUENESULFONAMIDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUJISE Y, HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA
CH$NAME: ORTHO-TOLUENESULFONAMIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H9NO2S
CH$EXACT_MASS: 171.03540
CH$SMILES: Cc(c1)c(ccc1)S(N)(=O)=O
CH$IUPAC: InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
CH$LINK: INCHIKEY
YCMLQMDWSXFTIF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7021362
AC$INSTRUMENT: JEOL JMS-D-300
AC$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$SPLASH: splash10-0006-9400000000-d46a6ace1b3589e48012
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
41 2.81 28
48 1.2 12
50 4.31 43
51 7.36 74
52 1.98 20
53 1.18 12
62 3.17 32
63 10.66 107
64 3.46 35
65 26.32 263
66 1.75 18
69 1.04 10
74 1.26 13
75 1.4 14
76 3.59 36
77 6.84 68
78 4.11 41
79 2.72 27
89 19.78 198
90 99.99 999
91 75.17 752
92 6.09 61
103 1.68 17
106 61.59 616
107 15.46 155
108 3.39 34
109 1.85 19
119 1.87 19
136 2.02 20
137 15.21 152
138 1.59 16
154 10.96 110
155 2.65 27
167 1.97 20
171 31.65 317
172 2.84 28
173 1.64 16
//