MassBank Record: MSBNK-Waters-WA000862
ACCESSION: MSBNK-Waters-WA000862
RECORD_TITLE: Trimethoprim; LC-ESI-Q; MS; POS; 30 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 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0006-0090000000-079d054adde4aabeccd3
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
291 999 999
292 129 129
293 8 8
//
system version 2.2.8-SNAPSHOT