ACCESSION: MSBNK-Waters-WA001214
RECORD_TITLE: Acenocoumarol; 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$NAME: Acenocoumarol
CH$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 60 V

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

PK$SPLASH: splash10-03di-0952000000-562972fe7057d38854de
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  121 16 16
  146 8 8
  150 8 8
  163 999 999
  164 63 63
  165 8 8
  192 63 63
  193 8 8
  204 43 43
  228 12 12
  233 12 12
  249 31 31
  250 12 12
  279 39 39
  296 439 439
  297 63 63
  298 8 8
  337 20 20
  354 208 208
  355 35 35
  376 27 27
  392 24 24
  417 24 24
//