ACCESSION: MSBNK-Eawag-EA019910
RECORD_TITLE: Trimethoprim; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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
CH$LINK: COMPTOX DTXSID3023712

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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-0006-0190000000-f95e0c038a6aa70dc02e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0447 C4H5N2+ 1 81.0447 -0.55
  110.0586 C4H6N4+ 1 110.0587 -1.07
  123.0666 C5H7N4+ 1 123.0665 0.79
  124.0747 C5H8N4+ 1 124.0743 2.92
  181.0859 C10H13O3+ 1 181.0859 0.05
  187.0984 C10H11N4+ 2 187.0978 2.87
  201.0785 C12H11NO2+ 1 201.0784 0.3
  201.114 C11H13N4+ 2 201.1135 2.72
  202.1214 C11H14N4+ 1 202.1213 0.46
  216.1016 C11H12N4O+ 2 216.1006 4.99
  217.1087 C11H13N4O+ 2 217.1084 1.21
  229.1083 C12H13N4O+ 1 229.1084 -0.25
  230.1163 C12H14N4O+ 1 230.1162 0.29
  232.0974 C13H14NO3+ 1 232.0968 2.67
  233.1037 C11H13N4O2+ 2 233.1033 1.79
  245.1033 C12H13N4O2+ 1 245.1033 0.15
  246.1112 C12H14N4O2+ 1 246.1111 0.42
  247.1189 C12H15N4O2+ 1 247.119 -0.37
  257.1033 C13H13N4O2+ 1 257.1033 0.03
  258.1111 C13H14N4O2+ 1 258.1111 -0.14
  260.1269 C13H16N4O2+ 1 260.1268 0.32
  261.0983 C12H13N4O3+ 1 261.0982 0.36
  275.1139 C13H15N4O3+ 1 275.1139 0.27
  276.1219 C13H16N4O3+ 1 276.1217 0.9
  291.1457 C14H19N4O3+ 1 291.1452 1.8
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  81.0447 7738.3 6
  110.0586 6678.8 5
  123.0666 357650.8 291
  124.0747 5286.3 4
  181.0859 30443.6 24
  187.0984 4445.7 3
  201.0785 8989.9 7
  201.114 9779.4 7
  202.1214 15484.2 12
  216.1016 4062.3 3
  217.1087 13668.7 11
  229.1083 29331 23
  230.1163 506467.2 412
  232.0974 5167.9 4
  233.1037 15457.6 12
  245.1033 303638.6 247
  246.1112 29767 24
  247.1189 70594.8 57
  257.1033 50196.9 40
  258.1111 132247.5 107
  260.1269 6987.2 5
  261.0983 556084.1 452
  275.1139 394132.9 320
  276.1219 54855 44
  291.1457 1226674.5 999
//