MassBank Record: UF410603



 Trimethoprim; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF410603
RECORD_TITLE: Trimethoprim; LC-ESI-ITFT; MS2; CE: 35; 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 35 (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: splash10-0006-0190000000-ef1516809b4a9fc2cb85 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.0668 C5H7N4+ 1 123.0665 1.97 148.0522 C9H8O2+ 1 148.0519 2.46 181.0863 C10H13O3+ 1 181.0859 2.15 188.1056 C10H12N4+ 1 188.1056 -0.07 188.1188 C13H16O+ 2 188.1196 -4.14 201.0791 C12H11NO2+ 1 201.0784 3.53 202.1216 C11H14N4+ 1 202.1213 1.49 229.1088 C12H13N4O+ 2 229.1084 1.61 230.1167 C12H14N4O+ 2 230.1162 2.25 244.096 C12H12N4O2+ 2 244.0955 2.05 245.1042 C14H15NO3+ 2 245.1046 -2.01 246.1109 C12H14N4O2+ 1 246.1111 -1.01 257.1036 C13H13N4O2+ 1 257.1033 1.16 258.1118 C13H14N4O2+ 1 258.1111 2.51 259.12 C13H15N4O2+ 1 259.119 3.97 260.1276 C13H16N4O2+ 1 260.1268 3.07 261.0988 C12H13N4O3+ 1 261.0982 2.09 275.1145 C13H15N4O3+ 1 275.1139 2.47 276.1224 C13H16N4O3+ 1 276.1217 2.4 291.1458 C14H19N4O3+ 1 291.1452 2.04 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 123.0668 540709 226 148.0522 2909.2 1 181.0863 91213.8 38 188.1056 4025.5 1 188.1188 3512.6 1 201.0791 4912.6 2 202.1216 4293.8 1 229.1088 10575.4 4 230.1167 1015297.5 426 244.096 6503.8 2 245.1042 10993.5 4 246.1109 10017.1 4 257.1036 6185.1 2 258.1118 338942.4 142 259.12 13544.2 5 260.1276 27995.3 11 261.0988 404017.6 169 275.1145 208856 87 276.1224 179782 75 291.1458 2380814.2 999 //