ACCESSION: MSBNK-Eawag-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
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 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
//