ACCESSION: MSBNK-Waters-WA001727
RECORD_TITLE: Chlophedianol; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0006-0492000000-56f970069e0e3210c2c6
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  105 584 584
  110 12 12
  115 114 114
  123 12 12
  126 47 47
  131 31 31
  137 8 8
  139 20 20
  167 24 24
  176 8 8
  182 27 27
  183 51 51
  190 24 24
  191 274 274
  192 133 133
  193 47 47
  194 39 39
  201 31 31
  203 8 8
  208 35 35
  209 125 125
  210 8 8
  215 43 43
  216 8 8
  217 184 184
  218 12 12
  219 63 63
  220 12 12
  227 86 86
  228 12 12
  229 27 27
  236 71 71
  237 12 12
  239 20 20
  247 12 12
  253 20 20
  254 82 82
  255 12 12
  261 16 16
  268 63 63
  269 12 12
  271 12 12
  272 8 8
  286 20 20
  290 999 999
  291 114 114
  292 443 443
  293 59 59
  294 16 16
  299 8 8
  300 8 8
  302 12 12
  304 376 376
  305 24 24
  306 118 118
  307 20 20
  312 8 8
  313 8 8
  317 12 12
  320 8 8
  323 12 12
  328 8 8
  335 8 8
  345 8 8
//