ACCESSION: MSBNK-Waters-WA001680
RECORD_TITLE: Diclofenac; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Diclofenac sodium salt
CH$NAME: Diclofenac
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₁Cl₂NO₂
CH$EXACT_MASS: 295.01668
CH$SMILES: OC(=O)Cc(c2)c(ccc2)Nc(c(Cl)1)c(Cl)ccc1
CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
CH$LINK: CAS 15307-79-6
CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022923

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 18.310 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 30 V

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

PK$SPLASH: splash10-0udj-0090000000-8dd82db2e6344851bbf0
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  101 20 20
  104 16 16
  105 12 12
  106 86 86
  108 16 16
  110 8 8
  115 8 8
  122 12 12
  127 8 8
  139 8 8
  142 12 12
  150 8 8
  172 8 8
  183 8 8
  195 8 8
  201 8 8
  214 51 51
  215 501 501
  216 71 71
  217 204 204
  218 12 12
  228 20 20
  230 8 8
  244 8 8
  250 999 999
  251 86 86
  252 713 713
  253 90 90
  254 161 161
  255 8 8
  257 16 16
  266 12 12
  275 8 8
  278 635 635
  279 24 24
  280 443 443
  281 74 74
  282 59 59
  288 78 78
  289 12 12
  292 12 12
  295 20 20
  296 615 615
  297 67 67
  298 462 462
  299 55 55
  300 90 90
  301 8 8
  310 74 74
  311 12 12
  312 12 12
  315 8 8
  318 51 51
  320 43 43
  322 8 8
  326 16 16
  334 55 55
  335 8 8
  336 47 47
  337 8 8
  338 12 12
  339 8 8
  340 24 24
  342 24 24
  344 8 8
  349 8 8
  350 8 8
//