MassBank Record: EA019905



 Trimethoprim; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019905
RECORD_TITLE: Trimethoprim; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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: splash10-03n9-0190000000-deb1664d211c2227b048 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.0448 C4H5N2+ 1 81.0447 0.44 110.0588 C4H6N4+ 1 110.0587 1.2 111.0665 C4H7N4+ 1 111.0665 -0.56 123.0666 C5H7N4+ 1 123.0665 0.71 124.0744 C5H8N4+ 1 124.0743 0.74 151.0394 C8H7O3+ 1 151.039 2.84 161.0821 C8H9N4+ 1 161.0822 -0.7 174.0662 C9H8N3O+ 1 174.0662 0.3 181.0861 C10H13O3+ 1 181.0859 0.71 187.098 C10H11N4+ 1 187.0978 0.89 201.0787 C12H11NO2+ 1 201.0784 1.19 201.1135 C11H13N4+ 1 201.1135 -0.11 202.1212 C11H14N4+ 1 202.1213 -0.53 215.0933 C11H11N4O+ 2 215.0927 2.8 217.1083 C11H13N4O+ 1 217.1084 -0.49 229.1087 C12H13N4O+ 2 229.1084 1.15 230.1164 C12H14N4O+ 1 230.1162 0.6 231.0874 C11H11N4O2+ 1 231.0877 -1.09 232.0963 C11H12N4O2+ 2 232.0955 3.37 233.1034 C11H13N4O2+ 1 233.1033 0.42 245.1034 C12H13N4O2+ 1 245.1033 0.44 246.1112 C12H14N4O2+ 1 246.1111 0.17 247.0836 C11H11N4O3+ 1 247.0826 4.22 247.119 C12H15N4O2+ 1 247.119 0.32 257.1035 C13H13N4O2+ 1 257.1033 0.85 258.1109 C13H14N4O2+ 1 258.1111 -0.8 259.0819 C12H11N4O3+ 1 259.0826 -2.65 261.0984 C12H13N4O3+ 1 261.0982 0.7 275.1139 C13H15N4O3+ 1 275.1139 0.16 276.1218 C13H16N4O3+ 1 276.1217 0.5 291.1456 C14H19N4O3+ 1 291.1452 1.38 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 81.0448 43230.3 46 110.0588 61385.2 66 111.0665 39564.8 42 123.0666 507736.6 549 124.0744 30953.6 33 151.0394 19217.5 20 161.0821 9625.1 10 174.0662 20407.6 22 181.0861 30519.1 33 187.098 46732 50 201.0787 17992 19 201.1135 109257 118 202.1212 51571.6 55 215.0933 14532.4 15 217.1083 31742.9 34 229.1087 199184.4 215 230.1164 531728.7 575 231.0874 15611.5 16 232.0963 41823.6 45 233.1034 200402.2 216 245.1034 382529.1 414 246.1112 45745.3 49 247.0836 16442.4 17 247.119 102651.4 111 257.1035 395214.6 427 258.1109 28095.8 30 259.0819 25707.4 27 261.0984 922654.2 999 275.1139 619911.3 671 276.1218 9222.3 9 291.1456 109212.1 118 //