MassBank Record: WA001213

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Acenocoumarol; LC-ESI-Q; MS; POS; 75 V

Mass Spectrum
Chemical Structure
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ACCESSION: WA001213
RECORD_TITLE: Acenocoumarol; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-03dj-0960000000-c2e7cdbde7a598b2dd2c
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  118 8 8
  121 337 337
  122 12 12
  129 8 8
  131 8 8
  134 8 8
  145 24 24
  146 27 27
  150 8 8
  154 27 27
  163 999 999
  164 71 71
  165 8 8
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  176 8 8
  182 8 8
  192 55 55
  194 12 12
  204 39 39
  221 31 31
  222 12 12
  228 51 51
  233 12 12
  237 8 8
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  248 8 8
  249 231 231
  250 63 63
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  265 24 24
  266 8 8
  279 133 133
  280 16 16
  296 407 407
  297 63 63
  337 16 16
  354 63 63
  355 8 8
  376 16 16
  392 24 24
  417 12 12
//