MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002096
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002096
RECORD_TITLE: TOLUENE-2,4-DIISOCYANATE; 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$NAME: TOLUENE-2,4-DIISOCYANATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H6N2O2
CH$EXACT_MASS: 174.04293
CH$SMILES: O=C=Nc(c1)cc(N=C=O)c(C)c1
CH$IUPAC: InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
CH$LINK: INCHIKEY
DVKJHBMWWAPEIU-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7026156
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$SPLASH: splash10-00dj-3900000000-347a0157566e6fd204bf
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
26 1.29 13
27 3.65 37
37 1.53 15
38 3.24 32
39 5.12 51
40 1.77 18
41 1.65 17
44 8.42 84
45.5 1.18 12
50 4.71 47
51 7 70
52 4.65 47
53 1.47 15
58.5 1.06 11
59 3.83 38
62 1.47 15
63 4.24 42
64 5.18 52
65 2.53 25
66 1.24 12
72.5 1 10
73 1.35 14
75 2.06 21
76 5.59 56
77 5.47 55
78 2.12 21
87 3.24 32
90 4.71 47
91 9.65 97
102 2.35 24
103 3 30
104 1.77 18
106 1.18 12
117 3.65 37
118 7.3 73
119 6.47 65
120 1.82 18
132 13.48 135
133 1.18 12
145 37.79 378
146 29.02 290
147 3 30
173 26.43 264
174 99.99 999
175 10.36 104
//