ACCESSION: MSBNK-MSSJ-MSJ01088
RECORD_TITLE: Isoxaflutole; 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$NAME: Isoxaflutole
CH$COMPOUND_CLASS: Non-Natural Product; Pesticides
CH$FORMULA: C₁₅H₁₂F₃NO₄S
CH$EXACT_MASS: 359.04391
CH$SMILES: FC(F)(F)c(c3)cc(S(C)(=O)=O)c(c3)C(=O)c(c2)c(on2)C(C1)C1
CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:84098
CH$LINK: COMPTOX DTXSID5034723

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 10.9 min

MS$FOCUSED_ION: ION_TYPE [M]+*
MS$FOCUSED_ION: PRECURSOR_M/Z 359.0

PK$SPLASH: splash10-0h00-4890000000-16de1b16d662eeb3671d
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  40 15 8
  41 103 55
  43 30 16
  44 85 45
  50 59 31
  51 32 17
  52 42 22
  53 57 30
  54 9 5
  55 51 27
  57 16 9
  58 9 5
  59 12 6
  61 44 23
  62 73 39
  63 553 294
  64 131 70
  65 72 38
  66 24 13
  67 9 5
  69 52 28
  71 20 11
  72 9 5
  73 36 19
  74 37 20
  75 179 95
  76 57 30
  77 47 25
  79 21 11
  80 11 6
  81 42 22
  82 24 13
  83 27 14
  86 15 8
  88 61 32
  89 11 6
  90 95 51
  91 130 69
  92 16 9
  93 20 11
  94 46 24
  98 19 10
  99 51 27
  102 27 14
  105 17 9
  106 11 6
  107 35 19
  108 9 5
  110 49 26
  112 103 55
  113 77 41
  114 24 13
  115 32 17
  117 14 7
  118 37 20
  124 20 11
  125 30 16
  126 19 10
  127 40 21
  131 25 13
  132 506 269
  133 77 41
  141 232 124
  143 37 20
  144 87 46
  145 16 9
  146 26 14
  153 9 5
  154 52 28
  155 39 21
  159 42 22
  160 999 532
  161 142 76
  162 24 13
  165 9 5
  167 9 5
  169 25 13
  170 22 12
  172 24 13
  173 21 11
  174 11 6
  176 22 12
  177 10 5
  182 35 19
  183 26 14
  184 10 5
  186 9 5
  188 372 198
  189 526 280
  190 47 25
  194 16 9
  195 21 11
  196 57 30
  199 16 9
  202 29 15
  204 11 6
  205 15 8
  208 16 9
  210 17 9
  211 14 7
  212 9 5
  216 14 7
  222 16 9
  223 75 40
  224 82 44
  230 11 6
  231 12 6
  232 27 14
  233 16 9
  237 7 4
  238 9 5
  239 42 22
  242 16 9
  243 11 6
  250 30 16
  251 152 81
  252 539 287
  253 554 295
  254 76 40
  258 21 11
  259 47 25
  260 153 81
  261 52 28
  262 83 44
  264 40 21
  278 260 138
  279 1876 999
  280 305 162
  340 9 5
  459 9 5
//