ACCESSION: MSBNK-Athens_Univ-AU266603
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 3.909 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$FOCUSED_ION: BASE_PEAK 291.1451
MS$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$SPLASH: splash10-03gi-0090000000-2700c8090951622063c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0658 C5H7N4+ 3 123.0665 -5.87
  124.0707 C4[13]CH7N4+ 1 124.0704 1.96
  151.038 C6H5N3O2+ 3 151.0376 2.32
  161.0807 C5H11N3O3+ 3 161.0795 7.42
  174.0643 C9H8N3O+ 2 174.0662 -10.67
  181.0849 C8H11N3O2+ 3 181.0846 1.96
  187.0968 C12H13NO+ 3 187.0992 -12.42
  188.0998 C11[13]CH13NO+ 1 188.1031 -17.38
  191.0915 C9H11N4O+ 2 191.0927 -6.45
  200.1043 C11H12N4+ 3 200.1056 -6.53
  201.0773 C10H9N4O+ 2 201.0771 1.1
  201.1124 C11H13N4+ 3 201.1135 -5.15
  202.1199 C8H16N3O3+ 3 202.1186 6.38
  215.0917 C11H11N4O+ 2 215.0927 -4.65
  216.0996 C11H12N4O+ 2 216.1006 -4.59
  217.1069 C11H13N4O+ 2 217.1084 -6.77
  229.1076 C12H13N4O+ 2 229.1084 -3.32
  230.1157 C12H14N4O+ 2 230.1162 -2.27
  231.0866 C11H11N4O2+ 2 231.0877 -4.7
  231.1186 C11[13]CH14N4O+ 1 231.1201 -6.44
  232.0949 C11H12N4O2+ 2 232.0955 -2.68
  232.1213 C10[13]C2H14N4O+ 1 232.1235 -9.35
  233.1024 C11H13N4O2+ 2 233.1033 -3.92
  234.1053 C10[13]CH13N4O2+ 1 234.1072 -8.14
  244.0713 C12H10N3O3+ 1 244.0717 -1.51
  245.1029 C12H13N4O2+ 2 245.1033 -1.62
  246.1089 C12H14N4O2+ 2 246.1111 -9.01
  247.1179 C12H15N4O2+ 2 247.119 -4.2
  248.1213 C11[13]CH15N4O2+ 1 248.1229 -6.33
  257.1029 C13H13N4O2+ 1 257.1033 -1.37
  258.1095 C13H14N4O2+ 1 258.1111 -6.46
  259.0821 C12H11N4O3+ 1 259.0826 -1.7
  259.116 C13H15N4O2+ 1 259.119 -11.34
  260.1249 C13H16N4O2+ 1 260.1268 -7.3
  261.098 C12H13N4O3+ 1 261.0982 -0.86
  262.1009 C11[13]CH13N4O3+ 1 262.1021 -4.68
  263.1029 C10[13]C2H13N4O3+ 1 263.1055 -9.96
  275.1136 C13H15N4O3+ 1 275.1139 -0.82
  276.1178 C12[13]CH15N4O3+ 1 276.1178 0.27
  291.145 C14H19N4O3+ 1 291.1452 -0.5
  292.1478 C13[13]CH19N4O3+ 1 292.1491 -4.44
  293.1498 C12[13]C2H19N4O3+ 1 293.1524 -8.95
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  123.0658 235564 267
  124.0707 17472 19
  151.038 6316 7
  161.0807 5200 5
  174.0643 8156 9
  181.0849 26640 30
  187.0968 23784 26
  188.0998 4612 5
  191.0915 5264 5
  200.1043 8552 9
  201.0773 16448 18
  201.1124 42728 48
  202.1199 34572 39
  215.0917 9136 10
  216.0996 9684 10
  217.1069 11504 13
  229.1076 103020 116
  230.1157 764508 867
  231.0866 5544 6
  231.1186 93024 105
  232.0949 22708 25
  232.1213 6332 7
  233.1024 84780 96
  234.1053 11636 13
  244.0713 6160 6
  245.1029 225392 255
  246.1089 74468 84
  247.1179 86672 98
  248.1213 12308 13
  257.1029 188548 213
  258.1095 86796 98
  259.0821 10488 11
  259.116 22512 25
  260.1249 8520 9
  261.098 880580 999
  262.1009 108188 122
  263.1029 9324 10
  275.1136 542180 615
  276.1178 106584 120
  291.145 458988 520
  292.1478 72980 82
  293.1498 7056 8
//