ACCESSION: MSBNK-Waters-WA002570
RECORD_TITLE: Furosemide; LC-ESI-Q; MS; NEG; 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$NAME: Furosemide
CH$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 75 V, 90 V

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

PK$SPLASH: splash10-0a6r-0982000000-79b849b3e6048eba2771
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  104 90 90
  105 43 43
  107 20 20
  115 55 55
  116 27 27
  117 24 24
  119 16 16
  120 24 24
  121 243 243
  122 74 74
  126 521 521
  127 55 55
  128 176 176
  131 24 24
  140 31 31
  141 55 55
  142 31 31
  143 35 35
  144 20 20
  145 12 12
  151 12 12
  153 12 12
  155 35 35
  156 27 27
  157 59 59
  158 27 27
  159 31 31
  161 16 16
  167 20 20
  168 27 27
  169 94 94
  170 63 63
  171 16 16
  172 16 16
  173 24 24
  178 20 20
  179 16 16
  183 63 63
  184 24 24
  185 74 74
  186 94 94
  187 24 24
  188 16 16
  190 12 12
  193 12 12
  200 12 12
  201 20 20
  202 27 27
  205 999 999
  206 200 200
  207 396 396
  208 47 47
  209 43 43
  214 12 12
  229 16 16
  246 12 12
  249 35 35
  272 12 12
  285 235 235
  286 31 31
  287 86 86
  293 16 16
  311 86 86
  312 20 20
  329 278 278
  330 31 31
  331 98 98
  332 20 20
  333 12 12
//