ACCESSION: MSBNK-Waters-WA002780
RECORD_TITLE: Coumatetralyl; 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$NAME: Coumatetralyl
CH$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 60 V

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

PK$SPLASH: splash10-056r-0900000000-e46c115e28bec48c092c
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  103 24 24
  105 106 106
  107 705 705
  108 43 43
  115 12 12
  116 24 24
  117 16 16
  118 16 16
  119 16 16
  121 239 239
  122 12 12
  128 20 20
  129 55 55
  131 309 309
  132 51 51
  143 12 12
  147 12 12
  159 12 12
  163 129 129
  164 12 12
  175 999 999
  176 102 102
  177 8 8
  187 8 8
  189 47 47
  198 8 8
  200 8 8
  212 12 12
  214 8 8
  215 24 24
  216 47 47
  217 8 8
  293 47 47
  294 12 12
  324 12 12
//