MassBank Record: EA019904



 Trimethoprim; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019904
RECORD_TITLE: Trimethoprim; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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: splash10-0006-0190000000-8eb1449e3f800368c863 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.0448 C4H5N2+ 1 81.0447 0.44 123.0666 C5H7N4+ 1 123.0665 1.03 124.0749 C5H8N4+ 1 124.0743 4.77 181.086 C10H13O3+ 1 181.0859 0.27 201.079 C12H11NO2+ 1 201.0784 2.74 201.1144 C11H13N4+ 2 201.1135 4.41 202.1216 C11H14N4+ 1 202.1213 1.25 217.1097 C13H15NO2+ 1 217.1097 0.05 229.1089 C12H13N4O+ 2 229.1084 2.32 230.1164 C12H14N4O+ 2 230.1162 0.99 232.0971 C13H14NO3+ 1 232.0968 1.12 233.1026 C11H13N4O2+ 1 233.1033 -2.84 245.1034 C12H13N4O2+ 2 245.1033 0.56 246.1115 C12H14N4O2+ 2 246.1111 1.68 247.1187 C12H15N4O2+ 1 247.119 -1.14 257.1033 C13H13N4O2+ 1 257.1033 -0.12 258.1112 C13H14N4O2+ 1 258.1111 0.2 259.119 C13H15N4O2+ 1 259.119 0.3 260.1261 C13H16N4O2+ 1 260.1268 -2.6 261.0984 C12H13N4O3+ 1 261.0982 0.66 275.114 C13H15N4O3+ 1 275.1139 0.52 276.1214 C13H16N4O3+ 1 276.1217 -0.95 291.1451 C14H19N4O3+ 1 291.1452 -0.16 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 81.0448 8690.6 5 123.0666 549662.6 347 124.0749 7409.7 4 181.086 43194.8 27 201.079 9029.5 5 201.1144 11813 7 202.1216 14790.5 9 217.1097 22797.4 14 229.1089 48269.2 30 230.1164 703100.3 444 232.0971 11388.6 7 233.1026 28982 18 245.1034 413552.2 261 246.1115 44293.4 27 247.1187 103830.5 65 257.1033 70911.1 44 258.1112 194465.7 122 259.119 14978.9 9 260.1261 14845.4 9 261.0984 780074.5 492 275.114 558254.7 352 276.1214 97983.5 61 291.1451 1580743 999 //