ACCESSION: MSBNK-Waters-WA002778
RECORD_TITLE: Coumatetralyl; LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-0avi-0900000000-0ac16752bbf6250424c7
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  100 8 8
  102 39 39
  103 176 176
  104 16 16
  105 114 114
  106 90 90
  107 999 999
  108 74 74
  109 47 47
  110 16 16
  111 43 43
  113 8 8
  115 180 180
  116 90 90
  118 725 725
  119 71 71
  121 940 940
  122 82 82
  126 8 8
  127 24 24
  128 141 141
  129 51 51
  131 47 47
  132 20 20
  134 78 78
  135 8 8
  144 12 12
  145 12 12
  146 12 12
  147 24 24
  151 8 8
  152 20 20
  153 12 12
  163 16 16
  164 16 16
  165 8 8
  168 8 8
  171 8 8
  175 129 129
  176 12 12
  178 12 12
  180 8 8
  182 8 8
  187 8 8
  189 8 8
  198 8 8
  213 8 8
  216 16 16
  218 8 8
  287 8 8
  293 12 12
//