ACCESSION: MSBNK-Waters-WA001215
RECORD_TITLE: Acenocoumarol; 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$NAME: Acenocoumarol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₁₅NO₆
CH$EXACT_MASS: 353.08994
CH$SMILES: CC(=O)CC(c(c3)ccc(N(=O)=O)c3)C(C(=O)1)=C(O)c(c2)c(ccc2)O1
CH$IUPAC: InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/t15-/m0/s1
CH$LINK: CAS 152-72-7
CH$LINK: INCHIKEY VABCILAOYCMVPS-HNNXBMFYSA-N
CH$LINK: COMPTOX DTXSID20859299

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 17.300 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$SPLASH: splash10-0ik9-0938000000-6a5b9b11350e1de48e09
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  163 999 999
  164 55 55
  192 51 51
  204 47 47
  296 294 294
  297 43 43
  337 12 12
  354 807 807
  355 118 118
  356 24 24
  376 27 27
  392 82 82
  393 16 16
  394 8 8
  417 31 31
//