MassBank Record: MSBNK-Waters-WA001682
ACCESSION: MSBNK-Waters-WA001682
RECORD_TITLE: Diclofenac; LC-ESI-Q; MS; NEG; 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 NEGATIVE
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$SPLASH: splash10-0udi-0090000000-3bed4ac21ecea860eb49
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
117 8 8
136 8 8
198 12 12
214 94 94
215 12 12
216 24 24
228 12 12
240 8 8
250 999 999
251 137 137
252 674 674
253 82 82
254 90 90
255 20 20
258 82 82
259 12 12
260 27 27
294 533 533
295 90 90
296 431 431
297 71 71
298 71 71
//
system version 2.2.6-SNAPSHOT