ACCESSION: MSBNK-UFZ-UF410601
RECORD_TITLE: Trimethoprim; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4106
CH$NAME: Trimethoprim
CH$NAME: 5-[(3,4,5-Trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H18N4O3
CH$EXACT_MASS: 290.1379
CH$SMILES: COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
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$LINK: CHEBI
45924
CH$LINK: KEGG
D00145
CH$LINK: PUBCHEM
CID:5578
CH$LINK: INCHIKEY
IEDVJHCEMCRBQM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5376
CH$LINK: COMPTOX
DTXSID3023712
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.856 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 291.1452
MS$FOCUSED_ION: PRECURSOR_M/Z 291.1452
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-01si-0190000000-1cf9183ddf2bfed27ff3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0448 C4H5N2+ 1 81.0447 1.54
110.0588 C4H6N4+ 1 110.0587 1.1
111.0667 C4H7N4+ 1 111.0665 1.41
123.0667 C5H7N4+ 1 123.0665 1.41
124.0745 C5H8N4+ 1 124.0743 0.88
151.0392 C8H7O3+ 1 151.039 1.65
174.0666 C9H8N3O+ 1 174.0662 2.3
175.0982 C9H11N4+ 1 175.0978 2.32
181.0862 C10H13O3+ 1 181.0859 1.73
187.0981 C10H11N4+ 1 187.0978 1.43
188.1055 C10H12N4+ 1 188.1056 -0.64
191.0936 C9H11N4O+ 2 191.0927 4.68
200.1061 C11H12N4+ 2 200.1056 2.46
201.0787 C12H11NO2+ 1 201.0784 1.18
201.1139 C11H13N4+ 2 201.1135 1.89
202.1219 C11H14N4+ 2 202.1213 3
213.1134 C12H13N4+ 1 213.1135 -0.19
215.0931 C11H11N4O+ 2 215.0927 1.59
216.101 C11H12N4O+ 2 216.1006 2.13
217.1088 C11H13N4O+ 2 217.1084 2.11
219.0772 C11H11N2O3+ 1 219.0764 3.36
227.0923 C12H11N4O+ 1 227.0927 -1.77
229.1087 C12H13N4O+ 2 229.1084 1.54
230.1166 C12H14N4O+ 2 230.1162 1.65
232.0962 C13H14NO3+ 2 232.0968 -2.56
233.1037 C11H13N4O2+ 2 233.1033 1.62
243.0879 C12H11N4O2+ 2 243.0877 1.07
244.0723 C12H10N3O3+ 1 244.0717 2.58
245.1038 C12H13N4O2+ 2 245.1033 2.16
246.1116 C12H14N4O2+ 2 246.1111 2.03
247.1195 C12H15N4O2+ 2 247.119 2.14
257.1038 C13H13N4O2+ 1 257.1033 1.76
258.1118 C13H14N4O2+ 1 258.1111 2.51
259.083 C12H11N4O3+ 1 259.0826 1.65
259.1193 C13H15N4O2+ 1 259.119 1.26
261.0987 C12H13N4O3+ 1 261.0982 1.86
275.1143 C13H15N4O3+ 1 275.1139 1.47
276.1223 C13H16N4O3+ 1 276.1217 2.29
291.1457 C14H19N4O3+ 1 291.1452 1.73
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
81.0448 32396 27
110.0588 133372.2 115
111.0667 27905.1 24
123.0667 581254.6 501
124.0745 29211.1 25
151.0392 12385.3 10
174.0666 7292.8 6
175.0982 3896.9 3
181.0862 35525.4 30
187.0981 25806.9 22
188.1055 8167.1 7
191.0936 7244.5 6
200.1061 19499.9 16
201.0787 27368.6 23
201.1139 68633.6 59
202.1219 53717.4 46
213.1134 4278.8 3
215.0931 17200.8 14
216.101 17402 15
217.1088 17574.3 15
219.0772 5023.1 4
227.0923 3648.9 3
229.1087 170525.9 147
230.1166 1054051.5 909
232.0962 29233.6 25
233.1037 149474.9 128
243.0879 7261.4 6
244.0723 12714.5 10
245.1038 226389.1 195
246.1116 101116.4 87
247.1195 142873.4 123
257.1038 337604.4 291
258.1118 71946.4 62
259.083 18192.7 15
259.1193 23939.1 20
261.0987 1157818.9 999
275.1143 810681.9 699
276.1223 28665.4 24
291.1457 326386.8 281
//
