ACCESSION: MSBNK-Waters-WA000864
RECORD_TITLE: Trimethoprim; 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$NAME: Trimethoprim
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₈N₄O₃
CH$EXACT_MASS: 290.13789
CH$SMILES: COc(c1)c(OC)c(OC)cc(Cc(c2)c(N)nc(N)n2)1
CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
CH$LINK: CAS 738-70-5
CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3023712

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 10.250 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$SPLASH: splash10-0230-0390000000-3029b93bb231337a8f38
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  81 90 90
  107 8 8
  110 208 208
  111 47 47
  121 8 8
  123 999 999
  124 35 35
  137 8 8
  149 12 12
  151 12 12
  174 16 16
  181 27 27
  187 16 16
  191 8 8
  200 8 8
  201 55 55
  202 27 27
  215 12 12
  216 16 16
  217 12 12
  229 59 59
  230 595 595
  231 71 71
  232 12 12
  233 125 125
  245 212 212
  246 47 47
  247 78 78
  257 188 188
  258 67 67
  259 31 31
  261 635 635
  262 59 59
  275 423 423
  276 51 51
  291 372 372
  292 31 31
//