ACCESSION: MSBNK-Waters-WA002572
RECORD_TITLE: Furosemide; LC-ESI-Q; MS; NEG; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Furosemide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₁ClN₂O₅S
CH$EXACT_MASS: 330.00772
CH$SMILES: OC(=O)c(c1)c(NCc(c2)occ2)cc(Cl)c1S(N)(=O)=O
CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
CH$LINK: CAS 54-31-9
CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6020648

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 14.860 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$SPLASH: splash10-000i-0092000000-84be9a719002ffb6839e
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  159 12 12
  161 12 12
  183 24 24
  185 27 27
  186 24 24
  188 12 12
  190 12 12
  201 12 12
  202 39 39
  205 545 545
  206 71 71
  207 204 204
  208 27 27
  209 12 12
  221 12 12
  229 12 12
  246 20 20
  249 71 71
  251 12 12
  267 24 24
  285 999 999
  286 137 137
  287 380 380
  288 51 51
  289 20 20
  293 16 16
  311 98 98
  312 24 24
  325 16 16
  329 454 454
  330 63 63
  331 176 176
  332 24 24
  333 16 16
//