MassBank Record: MSBNK-MSSJ-MSJ01072
ACCESSION: MSBNK-MSSJ-MSJ01072
RECORD_TITLE: Atrazine; 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$NAME: Atrazine
CH$COMPOUND_CLASS: Non-Natural Product; Pesticides
CH$FORMULA: C8H14ClN5
CH$EXACT_MASS: 215.09377
CH$SMILES: CCNc(n1)nc(NC(C)C)nc(Cl)1
CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
CH$LINK: INCHIKEY
MXWJVTOOROXGIU-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:2256
CH$LINK: COMPTOX
DTXSID9020112
AC$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 8.0 min
MS$FOCUSED_ION: ION_TYPE [M]+*
MS$FOCUSED_ION: PRECURSOR_M/Z 215.09
PK$SPLASH: splash10-0uxu-9650000000-8ed90c24a7dac8c0763f
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
40 18 18
41 158 158
42 189 189
43 503 503
44 253 253
45 8 8
53 25 25
54 15 15
55 68 68
56 15 15
57 32 32
58 644 644
59 28 28
62 55 55
64 15 15
67 29 29
68 341 341
69 247 247
70 29 29
71 250 250
72 7 7
74 7 7
78 7 7
79 29 29
80 7 7
81 23 23
82 10 10
83 42 42
84 6 6
85 7 7
87 39 39
88 9 9
89 17 17
90 13 13
91 58 58
92 267 267
94 116 116
95 31 31
96 125 125
97 27 27
100 46 46
101 17 17
103 5 5
104 122 122
105 114 114
106 48 48
107 42 42
108 9 9
109 13 13
110 57 57
111 11 11
116 5 5
117 17 17
119 13 13
120 6 6
121 12 12
122 184 184
123 50 50
129 25 25
130 67 67
131 31 31
132 187 187
133 18 18
134 58 58
135 5 5
136 31 31
137 28 28
138 180 180
139 14 14
143 16 16
144 5 5
145 102 102
146 11 11
147 33 33
148 6 6
152 30 30
155 9 9
156 5 5
157 29 29
158 122 122
159 25 25
160 37 37
161 7 7
164 23 23
165 5 5
170 7 7
171 5 5
172 173 173
173 316 316
174 81 81
175 94 94
176 10 10
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184 8 8
186 20 20
187 37 37
188 7 7
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201 90 90
202 318 318
203 31 31
212 11 11
213 7 7
214 60 60
215 639 639
216 77 77
217 213 213
218 21 21
//