MassBank Record: MSBNK-MSSJ-MSJ01086
ACCESSION: MSBNK-MSSJ-MSJ01086
RECORD_TITLE: Isoxathion; GC-EI-Q; MS; Positive; M+*
DATE: 2017.07.13 (Created 2016.12.28)
AUTHORS: Shimadzu Corporation., Kyoto, Japan
LICENSE: CC BY
COPYRIGHT: Shimadzu Cooperation., Kyoto, Japan
PUBLICATION: Shimadzu Collection of Pesticide GCMS Data
CH$NAME: Isoxathion
CH$COMPOUND_CLASS: Non-Natural Product; Pesticides
CH$FORMULA: C13H16NO4PS
CH$EXACT_MASS: 313.05377
CH$SMILES: CCOP(=S)(OCC)Oc(n2)cc(o2)c(c1)cccc1
CH$IUPAC: InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
CH$LINK: INCHIKEY
SDMSCIWHRZJSRN-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:29307
CH$LINK: COMPTOX
DTXSID0042080
AC$INSTRUMENT: GCMS-QP2010 Plus, Shimadzu
AC$INSTRUMENT_TYPE: GC-EI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$CHROMATOGRAPHY: COLUMN_NAME Ptx-5MS(RESTEK), 0.32 mm I.D. x 30 m, df=0.25 microm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 80 C (1 min)-20 C/min - 180 C - 5 C/min - 330C (10 min)
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 260 C
AC$CHROMATOGRAPHY: RETENTION_TIME 13.7 min
MS$FOCUSED_ION: ION_TYPE [M]+*
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1
PK$SPLASH: splash10-0a6r-6900000000-8e193a91e7d43b4a9c14
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
40 8 8
41 6 6
42 11 11
43 18 18
45 60 60
47 22 22
50 47 47
51 176 176
52 14 14
61 16 16
62 12 12
63 27 27
64 9 9
65 108 108
66 5 5
68 7 7
69 7 7
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75 20 20
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77 557 557
78 89 89
81 51 51
82 18 18
83 35 35
85 5 5
88 7 7
89 31 31
90 6 6
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96 12 12
97 99 99
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99 32 32
100 5 5
102 35 35
103 13 13
104 14 14
105 999 999
106 75 75
109 50 50
111 37 37
113 34 34
114 60 60
115 35 35
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121 16 16
125 37 37
126 25 25
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128 5 5
129 22 22
130 87 87
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133 11 11
134 7 7
135 5 5
136 16 16
137 15 15
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143 6 6
144 5 5
145 82 82
146 14 14
147 5 5
148 6 6
149 24 24
150 7 7
159 57 57
160 7 7
161 24 24
162 20 20
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172 7 7
174 7 7
177 181 181
178 20 20
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313 101 101
314 13 13
//