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MassBank Record: MSBNK-Waters-WA002520

Phenylbutazone; LC-ESI-Q; MS; POS; 15 V

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

ACCESSION: MSBNK-Waters-WA002520
RECORD_TITLE: Phenylbutazone; LC-ESI-Q; MS; POS; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Phenylbutazone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H20N2O2
CH$EXACT_MASS: 308.15248
CH$SMILES: CCCCC(C(=O)1)C(=O)N(c(c3)cccc3)N(c(c2)cccc2)1
CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
CH$LINK: CAS 50-33-9
CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9021136

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 18.760 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 15 V

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

PK$SPLASH: splash10-0a4i-0009000000-d28d2ec8bb7ceaf6625d
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  256 16 16
  309 999 999
  310 180 180
  311 24 24
  325 12 12
  331 59 59
  332 12 12
//

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