ACCESSION: MSBNK-Waters-WA002589
RECORD_TITLE: Bromacil; LC-ESI-Q; MS; NEG; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Bromacil
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₃BrN₂O₂
CH$EXACT_MASS: 260.01604
CH$SMILES: CCC(C)N(C(=O)1)C(=O)C(Br)=C(C)N1
CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
CH$LINK: CAS 314-40-9
CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4022020

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 14.450 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0rk9-0590000000-d8a8ce88b7a5cdf471ed
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  104 12 12
  106 12 12
  110 12 12
  111 12 12
  115 20 20
  117 654 654
  118 63 63
  119 784 784
  120 63 63
  121 98 98
  123 27 27
  124 16 16
  128 12 12
  132 16 16
  134 12 12
  138 16 16
  139 27 27
  141 12 12
  142 20 20
  145 16 16
  147 12 12
  149 31 31
  151 12 12
  153 12 12
  154 20 20
  155 24 24
  157 20 20
  160 165 165
  161 12 12
  162 145 145
  165 24 24
  166 16 16
  172 12 12
  174 12 12
  176 27 27
  179 12 12
  181 20 20
  183 16 16
  184 12 12
  186 12 12
  189 20 20
  190 20 20
  191 16 16
  192 12 12
  193 16 16
  196 16 16
  203 999 999
  204 59 59
  205 991 991
  206 67 67
  207 12 12
  208 16 16
  211 16 16
  212 20 20
  214 12 12
  219 12 12
  221 16 16
  223 20 20
  226 12 12
  256 12 12
  257 12 12
  259 838 838
  260 94 94
  261 799 799
  262 106 106
  265 16 16
  266 12 12
//