MassBank Record: UF410604



 Trimethoprim; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF410604
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$LINK: CHEMSPIDER 5376
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$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: splash10-0089-0290000000-a1cc2a930cf072c3aa11 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 110.0586 C4H6N4+ 1 110.0587 -1.33 123.0667 C5H7N4+ 1 123.0665 1.53 181.0862 C10H13O3+ 1 181.0859 1.56 201.0788 C12H11NO2+ 1 201.0784 1.63 201.1141 C11H13N4+ 2 201.1135 2.88 202.1215 C11H14N4+ 1 202.1213 1.19 229.1088 C12H13N4O+ 2 229.1084 1.87 230.1166 C12H14N4O+ 2 230.1162 1.65 232.0972 C13H14NO3+ 1 232.0968 1.71 244.0723 C12H10N3O3+ 1 244.0717 2.45 244.0963 C12H12N4O2+ 2 244.0955 3.37 245.104 C14H15NO3+ 2 245.1046 -2.57 246.1117 C12H14N4O2+ 2 246.1111 2.34 247.1195 C12H15N4O2+ 2 247.119 2.26 257.1038 C13H13N4O2+ 1 257.1033 2.11 258.1117 C13H14N4O2+ 1 258.1111 2.04 259.1196 C13H15N4O2+ 1 259.119 2.44 260.1273 C13H16N4O2+ 1 260.1268 2.13 261.0987 C12H13N4O3+ 1 261.0982 1.86 275.1143 C13H15N4O3+ 1 275.1139 1.7 276.1221 C13H16N4O3+ 1 276.1217 1.63 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 110.0586 2589.3 1 123.0667 765992.4 510 181.0862 133542 89 201.0788 6241.4 4 201.1141 2508.6 1 202.1215 5824.1 3 229.1088 16718.8 11 230.1166 1498767.1 999 232.0972 13514 9 244.0723 3001.6 2 244.0963 8802.2 5 245.104 19118.8 12 246.1117 16978.8 11 247.1195 57620.3 38 257.1038 5769 3 258.1117 522747.3 348 259.1196 17731 11 260.1273 38780.8 25 261.0987 602888.2 401 275.1143 309794.5 206 276.1221 267933.6 178 //