MassBank Record: MSBNK-Waters-WA000864
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
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200 8 8
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217 12 12
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230 595 595
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245 212 212
246 47 47
247 78 78
257 188 188
258 67 67
259 31 31
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262 59 59
275 423 423
276 51 51
291 372 372
292 31 31
//
system version 2.2.8-SNAPSHOT