ACCESSION: MSBNK-Waters-WA000866
RECORD_TITLE: Trimethoprim; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Trimethoprim
CH$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 90 V

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

PK$SPLASH: splash10-0230-1920000000-7c5a9746483ac3eb0634
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  80 86 86
  81 490 490
  83 35 35
  86 8 8
  91 39 39
  93 16 16
  94 12 12
  95 35 35
  97 16 16
  104 20 20
  105 24 24
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//