ACCESSION: MSBNK-Waters-WA000704
RECORD_TITLE: Piretanide; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-01q0-0192000000-0f996f62377880742440
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  117 8 8
  133 8 8
  141 20 20
  158 12 12
  161 8 8
  162 12 12
  166 12 12
  167 8 8
  168 20 20
  169 55 55
  178 8 8
  183 24 24
  184 16 16
  192 8 8
  193 12 12
  194 8 8
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  197 16 16
  198 8 8
  204 94 94
  205 12 12
  206 24 24
  208 20 20
  209 27 27
  210 302 302
  211 35 35
  220 27 27
  221 24 24
  222 27 27
  223 12 12
  234 8 8
  236 447 447
  237 427 427
  238 928 928
  239 98 98
  240 157 157
  241 20 20
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  265 12 12
  266 8 8
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  269 12 12
  270 20 20
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  280 39 39
  281 51 51
  282 999 999
  283 149 149
  284 16 16
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  343 24 24
  346 39 39
  361 63 63
  363 870 870
  364 121 121
  365 55 55
  366 8 8
  385 12 12
  401 102 102
  402 8 8
  403 20 20
  426 12 12
//