ACCESSION: MSBNK-Eawag-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
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 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
//