ACCESSION: MSBNK-Athens_Univ-AU266602
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2666

CH$NAME: Trimethoprim
CH$NAME: 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈N₄O₃
CH$EXACT_MASS: 290.1378904
CH$SMILES: COC1=CC(CC2=C(N)N=C(N)N=C2)=CC(OC)=C1OC
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 D00145
CH$LINK: PUBCHEM CID:5578
CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5376
CH$LINK: COMPTOX DTXSID3023712

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.884 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 291.1449
MS$FOCUSED_ION: PRECURSOR_M/Z 291.1452
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0006-0090000000-c341dc67f3c57f6e30ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0657 C5H7N4+ 3 123.0665 -7
  181.085 C8H11N3O2+ 3 181.0846 2.06
  230.1155 C12H14N4O+ 2 230.1162 -3.3
  231.1177 C11[13]CH14N4O+ 1 231.1201 -10.25
  245.1021 C12H13N4O2+ 2 245.1033 -4.95
  246.1091 C12H14N4O2+ 2 246.1111 -8.39
  247.1179 C12H15N4O2+ 2 247.119 -4.09
  257.1023 C13H13N4O2+ 1 257.1033 -4
  258.1101 C13H14N4O2+ 1 258.1111 -3.96
  259.1135 C12[13]CH14N4O2+ 1 259.115 -5.73
  261.0975 C12H13N4O3+ 1 261.0982 -2.56
  262.1006 C11[13]CH13N4O3+ 1 262.1021 -5.8
  275.1132 C13H15N4O3+ 1 275.1139 -2.36
  276.1201 C13H16N4O3+ 1 276.1217 -5.76
  291.1453 C14H19N4O3+ 1 291.1452 0.58
  292.1477 C13[13]CH19N4O3+ 1 292.1491 -4.63
  293.1496 C12[13]C2H19N4O3+ 1 293.1524 -9.62
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  123.0657 108460 43
  181.085 14956 5
  230.1155 225628 90
  231.1177 30016 12
  245.1021 56912 22
  246.1091 16608 6
  247.1179 28008 11
  257.1023 13204 5
  258.1101 85188 34
  259.1135 16196 6
  261.0975 207860 83
  262.1006 27656 11
  275.1132 138740 55
  276.1201 90328 36
  291.1453 2492900 999
  292.1477 595452 238
  293.1496 43928 17
//