ACCESSION: MSBNK-MSSJ-MSJ01094
RECORD_TITLE: Isoproturon; GC-EI-Q; MS; Positive; M+*
DATE: 2017.07.13 (Created 2017.01.05)
AUTHORS: Shimadzu Corporation., Kyoto, Japan
LICENSE: CC BY
COPYRIGHT: Shimadzu Cooperation., Kyoto, Japan
PUBLICATION: Shimadzu Collection of Pesticide GCMS Data

CH$NAME: Isoproturon
CH$COMPOUND_CLASS: Non-Natural Product; Pesticides
CH$FORMULA: C₁₂H₁₈N₂O
CH$EXACT_MASS: 206.14191
CH$SMILES: CN(C)C(=O)Nc(c1)ccc(C(C)C)c1
CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:36679
CH$LINK: COMPTOX DTXSID1042077

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 9.6 min

MS$FOCUSED_ION: ION_TYPE [M]+*
MS$FOCUSED_ION: PRECURSOR_M/Z 206.1

PK$SPLASH: splash10-006t-6900000000-17f2cdc83ea538ac77b6
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  40 8 8
  41 64 64
  42 49 49
  43 31 31
  44 185 185
  45 116 116
  46 17 17
  50 11 11
  51 39 39
  52 19 19
  56 13 13
  58 18 18
  59 5 5
  62 11 11
  63 38 38
  64 29 29
  65 43 43
  72 740 740
  73 49 49
  77 123 123
  78 31 31
  79 20 20
  88 8 8
  89 36 36
  90 33 33
  91 134 134
  92 28 28
  93 6 6
  101 9 9
  102 14 14
  103 51 51
  104 18 18
  105 10 10
  115 7 7
  116 35 35
  117 51 51
  118 75 75
  119 34 34
  120 37 37
  121 39 39
  122 5 5
  128 402 402
  129 44 44
  130 11 11
  132 32 32
  133 14 14
  134 22 22
  135 7 7
  136 9 9
  144 11 11
  145 18 18
  146 999 999
  147 100 100
  148 21 21
  159 19 19
  160 13 13
  161 277 277
  162 40 40
  163 14 14
  171 16 16
  175 5 5
  180 10 10
  191 128 128
  192 24 24
  206 226 226
  207 23 23
//