ACCESSION: MSBNK-Waters-WA000703
RECORD_TITLE: Piretanide; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-000i-0491000000-c28b85fc1a7312f470c7
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  103 8 8
  104 8 8
  105 20 20
  108 16 16
  109 8 8
  115 27 27
  117 12 12
  118 8 8
  119 8 8
  120 16 16
  121 8 8
  131 16 16
  132 20 20
  135 8 8
  139 8 8
  141 243 243
  142 20 20
  144 8 8
  145 8 8
  146 8 8
  153 8 8
  155 8 8
  156 31 31
  157 8 8
  160 12 12
  162 20 20
  164 12 12
  165 20 20
  166 51 51
  167 31 31
  168 231 231
  169 212 212
  170 27 27
  176 8 8
  177 24 24
  178 27 27
  180 27 27
  181 78 78
  182 35 35
  183 51 51
  184 31 31
  186 8 8
  189 8 8
  191 24 24
  192 35 35
  193 24 24
  194 71 71
  195 24 24
  196 525 525
  197 51 51
  198 12 12
  204 172 172
  205 35 35
  206 47 47
  207 24 24
  208 94 94
  209 82 82
  210 407 407
  211 39 39
  212 8 8
  218 12 12
  220 67 67
  221 31 31
  222 125 125
  223 20 20
  226 12 12
  227 8 8
  228 8 8
  234 24 24
  236 999 999
  237 525 525
  238 505 505
  239 59 59
  240 125 125
  241 24 24
  246 8 8
  252 8 8
  253 12 12
  254 24 24
  255 8 8
  262 8 8
  264 51 51
  265 8 8
  266 12 12
  268 8 8
  269 43 43
  270 24 24
  277 27 27
  280 78 78
  281 24 24
  282 701 701
  283 67 67
  284 8 8
  304 39 39
  343 35 35
  344 8 8
  346 20 20
  361 71 71
  363 576 576
  364 78 78
  365 35 35
  385 20 20
  401 219 219
  402 16 16
  403 31 31
  426 24 24
//