MassBank Record: EA019914



 Trimethoprim; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019914
RECORD_TITLE: Trimethoprim; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 199

CH$NAME: Trimethoprim CH$NAME: 2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine 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$SMILES: c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC CH$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$LINK: KEGG C01965 CH$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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 291.1463 MS$FOCUSED_ION: PRECURSOR_M/Z 291.1452 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0089-0290000000-6a16da6c03a03fd87f34 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.0399 C5H4N3+ 1 106.04 -0.88 110.0586 C4H6N4+ 1 110.0587 -0.8 123.0666 C5H7N4+ 1 123.0665 0.95 181.086 C10H13O3+ 1 181.0859 0.27 187.0972 C10H11N4+ 1 187.0978 -3.49 201.0784 C12H11NO2+ 1 201.0784 0.05 201.1129 C11H13N4+ 1 201.1135 -2.8 228.1005 C12H12N4O+ 1 228.1006 -0.1 229.1089 C12H13N4O+ 2 229.1084 2.06 230.1165 C12H14N4O+ 2 230.1162 1.25 232.0969 C13H14NO3+ 1 232.0968 0.48 243.0879 C12H11N4O2+ 2 243.0877 1.14 244.0717 C12H10N3O3+ 1 244.0717 -0.03 245.1033 C12H13N4O2+ 1 245.1033 0.07 246.1113 C12H14N4O2+ 2 246.1111 0.66 247.119 C12H15N4O2+ 1 247.119 0.36 257.1032 C13H13N4O2+ 1 257.1033 -0.44 258.1113 C13H14N4O2+ 1 258.1111 0.75 259.1189 C13H15N4O2+ 1 259.119 -0.05 260.1269 C13H16N4O2+ 1 260.1268 0.32 261.0984 C12H13N4O3+ 1 261.0982 0.74 275.114 C13H15N4O3+ 1 275.1139 0.45 276.1218 C13H16N4O3+ 1 276.1217 0.32 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 106.0399 1671.3 1 110.0586 2416.7 2 123.0666 616489.6 648 181.086 106439.9 111 187.0972 1659.2 1 201.0784 4816.9 5 201.1129 1721.7 1 228.1005 1969.3 2 229.1089 5017.6 5 230.1165 950102.5 999 232.0969 10372 10 243.0879 1475.1 1 244.0717 1781.4 1 245.1033 57320.9 60 246.1113 11342.3 11 247.119 40836.4 42 257.1032 5733 6 258.1113 392126.5 412 259.1189 14951.8 15 260.1269 27234.9 28 261.0984 435450.3 457 275.114 212898.9 223 276.1218 240216.6 252 //