ACCESSION: EA019905
RECORD_TITLE: Trimethoprim; LC-ESI-ITFT; MS2; 60%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  81.0448 1 C4H5N2+ 81.0447 0.44
  110.0588 1 C4H6N4+ 110.0587 1.2
  111.0665 1 C4H7N4+ 111.0665 -0.56
  123.0666 1 C5H7N4+ 123.0665 0.71
  124.0744 1 C5H8N4+ 124.0743 0.74
  151.0394 1 C8H7O3+ 151.039 2.84
  161.0821 1 C8H9N4+ 161.0822 -0.7
  174.0662 1 C9H8N3O+ 174.0662 0.3
  181.0861 1 C10H13O3+ 181.0859 0.71
  187.098 1 C10H11N4+ 187.0978 0.89
  201.0787 1 C12H11NO2+ 201.0784 1.19
  201.1135 1 C11H13N4+ 201.1135 -0.11
  202.1212 1 C11H14N4+ 202.1213 -0.53
  215.0933 1 C11H11N4O+ 215.0927 2.8
  217.1083 1 C11H13N4O+ 217.1084 -0.49
  229.1087 1 C12H13N4O+ 229.1084 1.15
  230.1164 1 C12H14N4O+ 230.1162 0.6
  231.0874 1 C11H11N4O2+ 231.0877 -1.09
  232.0963 1 C11H12N4O2+ 232.0955 3.37
  233.1034 1 C11H13N4O2+ 233.1033 0.42
  245.1034 1 C12H13N4O2+ 245.1033 0.44
  246.1112 1 C12H14N4O2+ 246.1111 0.17
  247.0836 1 C11H11N4O3+ 247.0826 4.22
  247.119 1 C12H15N4O2+ 247.119 0.32
  257.1035 1 C13H13N4O2+ 257.1033 0.85
  258.1109 1 C13H14N4O2+ 258.1111 -0.8
  259.0819 1 C12H11N4O3+ 259.0826 -2.65
  261.0984 1 C12H13N4O3+ 261.0982 0.7
  275.1139 1 C13H15N4O3+ 275.1139 0.16
  276.1218 1 C13H16N4O3+ 276.1217 0.5
  291.1456 1 C14H19N4O3+ 291.1452 1.38
PK$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
