ACCESSION: MSBNK-Athens_Univ-AU266606
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; CE: Ramp 21.3-31.9 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.3-31.9 eV
AC$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 3.914 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$FOCUSED_ION: BASE_PEAK 291.1459
MS$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$SPLASH: splash10-0006-0090000000-e5f64a43f913613823af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0442 C4H5N2+ 1 81.0447 -6.35
  110.0596 C6H8NO+ 2 110.06 -4.16
  111.0669 C4H7N4+ 2 111.0665 3.71
  123.0668 C7H9NO+ 3 123.0679 -8.54
  124.0713 C6[13]CH9NO+ 1 124.0718 -3.86
  181.0848 C8H11N3O2+ 3 181.0846 1.37
  187.0967 C10H11N4+ 3 187.0978 -5.93
  201.078 C12H11NO2+ 2 201.0784 -1.97
  201.1129 C11H13N4+ 3 201.1135 -2.98
  202.1204 C11H14N4+ 3 202.1213 -4.62
  216.0996 C11H12N4O+ 2 216.1006 -4.56
  217.1075 C11H13N4O+ 2 217.1084 -4.3
  229.1079 C12H13N4O+ 2 229.1084 -2.28
  230.1158 C12H14N4O+ 2 230.1162 -1.65
  231.1187 C11[13]CH14N4O+ 1 231.1201 -6.16
  232.0954 C11H12N4O2+ 2 232.0955 -0.4
  233.1029 C11H13N4O2+ 2 233.1033 -1.82
  234.1059 C10[13]CH13N4O2+ 1 234.1072 -5.41
  245.1032 C12H13N4O2+ 2 245.1033 -0.47
  246.1084 C12H14N4O2+ 2 246.1111 -10.97
  247.1183 C12H15N4O2+ 2 247.119 -2.81
  248.121 C11[13]CH15N4O2+ 1 248.1229 -7.35
  257.1031 C13H13N4O2+ 1 257.1033 -0.63
  258.1102 C13H14N4O2+ 1 258.1111 -3.61
  259.0822 C12H11N4O3+ 1 259.0826 -1.33
  259.1154 C12[13]CH14N4O2+ 1 259.115 1.54
  260.126 C13H16N4O2+ 1 260.1268 -2.9
  261.0982 C12H13N4O3+ 1 261.0982 0.07
  262.1017 C11[13]CH13N4O3+ 1 262.1021 -1.66
  263.104 C10[13]C2H13N4O3+ 1 263.1055 -5.49
  275.114 C13H15N4O3+ 1 275.1139 0.64
  276.1194 C13H16N4O3+ 1 276.1217 -8.28
  277.1229 C12[13]CH16N4O3+ 1 277.1256 -9.84
  291.1455 C14H19N4O3+ 1 291.1452 1.18
  292.1485 C13[13]CH19N4O3+ 1 292.1491 -1.97
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  81.0442 20768 28
  110.0596 18868 25
  111.0669 8132 11
  123.0668 194008 264
  124.0713 14876 20
  181.0848 11788 16
  187.0967 7872 10
  201.078 5360 7
  201.1129 17252 23
  202.1204 14016 19
  216.0996 3824 5
  217.1075 4500 6
  229.1079 48132 65
  230.1158 248340 338
  231.1187 32764 44
  232.0954 11152 15
  233.1029 36328 49
  234.1059 4360 5
  245.1032 116192 158
  246.1084 38716 52
  247.1183 42008 57
  248.121 5020 6
  257.1031 82220 111
  258.1102 60016 81
  259.0822 4768 6
  259.1154 13304 18
  260.126 4716 6
  261.0982 346096 471
  262.1017 54812 74
  263.104 3816 5
  275.114 220116 299
  276.1194 60696 82
  277.1229 7380 10
  291.1455 733436 999
  292.1485 169148 230
//