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MassBank Record: WA001525

Tienilic acid; LC-ESI-Q; MS; NEG; 30 V

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

ACCESSION: WA001525
RECORD_TITLE: Tienilic acid; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Tienilic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H8Cl2O4S
CH$EXACT_MASS: 329.95203
CH$SMILES: OC(=O)COc(c2)c(Cl)c(Cl)c(c2)C(=O)c(c1)scc1
CH$IUPAC: InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)
CH$LINK: CAS 40180-04-9
CH$LINK: INCHIKEY AGHANLSBXUWXTB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4023670

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 17.100 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$SPLASH: splash10-00di-0094000000-a980b398d3b200324eb1
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  196 12 12
  198 16 16
  200 8 8
  271 999 999
  272 121 121
  273 697 697
  274 67 67
  275 137 137
  276 12 12
  277 8 8
  329 431 431
  330 71 71
  331 313 313
  332 43 43
  333 71 71
  334 8 8
//

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