ACCESSION: MSBNK-Waters-WA001726
RECORD_TITLE: Chlophedianol; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Chlophedianol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₀ClNO
CH$EXACT_MASS: 289.12334
CH$SMILES: CN(C)CCC(O)(c(c2)cccc2)c(c1)c(Cl)ccc1
CH$IUPAC: InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3
CH$LINK: CAS 791-35-5
CH$LINK: INCHIKEY WRCHFMBCVFFYEQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4022789

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 13.520 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 60 V

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

PK$SPLASH: splash10-05mx-0920000000-9894091c5c0d656d44f5
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  101 24 24
  102 27 27
  103 251 251
  105 999 999
  108 12 12
  111 16 16
  115 435 435
  118 110 110
  119 35 35
  122 8 8
  124 8 8
  125 51 51
  128 16 16
  131 114 114
  133 24 24
  136 16 16
  137 325 325
  139 897 897
  141 317 317
  149 125 125
  151 31 31
  152 47 47
  153 51 51
  165 247 247
  166 165 165
  167 31 31
  168 27 27
  173 12 12
  179 39 39
  180 98 98
  181 168 168
  187 8 8
  189 106 106
  190 243 243
  191 454 454
  192 411 411
  193 31 31
  194 290 290
  195 12 12
  197 8 8
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  201 110 110
  203 47 47
  204 27 27
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  209 35 35
  214 20 20
  215 86 86
  217 345 345
  218 12 12
  219 86 86
  220 16 16
  221 16 16
  227 59 59
  229 63 63
  230 8 8
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  243 12 12
  244 31 31
  245 31 31
  248 8 8
  250 8 8
  252 12 12
  253 39 39
  254 121 121
  259 12 12
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  265 27 27
  268 24 24
  269 16 16
  271 8 8
  275 27 27
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  335 8 8
  344 8 8
//