ACCESSION: MSBNK-Waters-WA001725
RECORD_TITLE: Chlophedianol; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-014u-0900000000-afe829bcf4f0d0354d36
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  101 35 35
  102 168 168
  103 290 290
  105 439 439
  107 16 16
  111 106 106
  114 12 12
  115 364 364
  116 39 39
  125 145 145
  127 39 39
  129 20 20
  131 59 59
  133 8 8
  134 12 12
  137 106 106
  139 999 999
  141 317 317
  142 8 8
  143 20 20
  144 31 31
  149 55 55
  150 39 39
  151 74 74
  152 102 102
  153 78 78
  154 27 27
  155 27 27
  165 580 580
  166 309 309
  167 27 27
  168 12 12
  170 8 8
  172 12 12
  175 12 12
  176 24 24
  177 8 8
  178 51 51
  179 94 94
  180 43 43
  181 168 168
  183 24 24
  188 8 8
  189 165 165
  190 153 153
  191 376 376
  192 302 302
  193 82 82
  194 121 121
  202 16 16
  208 12 12
  212 35 35
  214 12 12
  217 27 27
  219 24 24
  220 24 24
  224 8 8
  226 8 8
  227 12 12
  233 12 12
  237 8 8
  242 16 16
  245 8 8
  252 20 20
  254 63 63
  257 8 8
  268 12 12
  272 12 12
  288 8 8
  290 149 149
  291 20 20
  292 43 43
  300 8 8
  302 16 16
  303 8 8
  304 20 20
  330 8 8
  341 12 12
//