ACCESSION: MSBNK-Waters-WA002781
RECORD_TITLE: Coumatetralyl; 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$NAME: Coumatetralyl
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₁₆O₃
CH$EXACT_MASS: 292.10994
CH$SMILES: c(c4)cc(C3)c(c4)C(CC3)C(C(=O)1)=C(O)c(c2)c(ccc2)O1
CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2
CH$LINK: CAS 5836-29-3
CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8041799

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 18.600 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$SPLASH: splash10-004i-0930000000-d077a8e8382071211c4b
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  105 47 47
  107 74 74
  108 8 8
  119 31 31
  121 12 12
  129 27 27
  131 337 337
  132 35 35
  147 16 16
  159 8 8
  163 168 168
  164 20 20
  175 999 999
  176 114 114
  177 8 8
  179 16 16
  189 31 31
  212 20 20
  215 35 35
  216 51 51
  244 8 8
  293 427 427
  294 102 102
  295 12 12
  296 8 8
  305 24 24
  315 12 12
  331 8 8
//