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MassBank Record: WA000705

Piretanide; LC-ESI-Q; MS; POS; 45 V

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

ACCESSION: WA000705
RECORD_TITLE: Piretanide; 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$NAME: Piretanide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H18N2O5S
CH$EXACT_MASS: 362.09364
CH$SMILES: OC(=O)c(c1)cc(S(N)(=O)=O)c(Oc(c3)cccc3)c1N(C2)CCC2
CH$IUPAC: InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)
CH$LINK: CAS 55837-27-9
CH$LINK: INCHIKEY UJEWTUDSLQGTOA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2023488

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 16.200 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$SPLASH: splash10-03di-0059000000-1b9b1bf19aead16caeff
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  196 20 20
  204 8 8
  210 27 27
  236 27 27
  237 39 39
  238 262 262
  239 27 27
  240 71 71
  241 8 8
  264 16 16
  281 12 12
  282 223 223
  283 35 35
  343 8 8
  346 16 16
  361 24 24
  363 999 999
  364 145 145
  365 63 63
  366 8 8
  401 20 20
//

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