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MassBank Record: WA001527

Tiaprofenic acid; LC-ESI-Q; MS; POS; 45 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001527
RECORD_TITLE: Tiaprofenic acid; 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$NAME: Tiaprofenic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H12O3S
CH$EXACT_MASS: 260.05071
CH$SMILES: OC(=O)C(C)c(c2)sc(c2)C(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)
CH$LINK: CAS 33005-95-7
CH$LINK: INCHIKEY GUHPRPJDBZHYCJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5023665

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 16.250 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$SPLASH: splash10-0bt9-0980000000-865dd182d3e8f83deaf2
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  105 999 999
  106 51 51
  111 27 27
  183 176 176
  184 12 12
  185 8 8
  215 114 114
  216 24 24
  217 43 43
  218 8 8
  261 823 823
  262 114 114
  263 47 47
  278 20 20
  283 8 8
  349 12 12
  521 8 8
  538 20 20
//

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