ACCESSION: MSBNK-Waters-WA002571
RECORD_TITLE: Furosemide; LC-ESI-Q; MS; NEG; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Furosemide
CH$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 60 V

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

PK$SPLASH: splash10-0a4i-0190000000-568f66d3e934a15d5218
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  121 31 31
  122 12 12
  126 121 121
  128 43 43
  156 12 12
  157 20 20
  158 16 16
  159 16 16
  167 12 12
  169 24 24
  170 24 24
  185 71 71
  186 59 59
  187 12 12
  188 16 16
  190 12 12
  201 12 12
  202 43 43
  205 999 999
  206 157 157
  207 400 400
  208 67 67
  209 24 24
  221 12 12
  223 16 16
  229 20 20
  231 12 12
  246 12 12
  249 63 63
  267 20 20
  285 451 451
  286 51 51
  287 165 165
  288 27 27
  289 12 12
  293 12 12
  311 51 51
  329 145 145
  330 24 24
  331 59 59
//