ACCESSION: MSBNK-Eawag-EQ01074807
RECORD_TITLE: Pyrimethamine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10748
CH$NAME: Pyrimethamine
CH$NAME: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H13ClN4
CH$EXACT_MASS: 248.0828741
CH$SMILES: CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
CH$LINK: CAS 58-14-0
CH$LINK: CHEBI 8673
CH$LINK: KEGG C07391
CH$LINK: PUBCHEM CID:4993
CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4819
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
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 5.158 min
MS$FOCUSED_ION: BASE_PEAK 249.0903
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0902
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1238556926.84
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-056r-0900000000-f7e3982b141b1409fd06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.09
  51.0229 C4H3+ 1 51.0229 0.29
  53.0385 C4H5+ 1 53.0386 -1.55
  56.0495 C3H6N+ 1 56.0495 -0.22
  67.029 C3H3N2+ 1 67.0291 -1.03
  68.0244 C2H2N3+ 1 68.0243 1.24
  75.0229 C6H3+ 1 75.0229 -0.69
  86.9996 C4H4Cl+ 1 86.9996 -0.53
  89.0385 C7H5+ 1 89.0386 -0.79
  90.0465 C7H6+ 1 90.0464 1.37
  93.0335 C3H8ClN+ 1 93.034 -4.69
  95.0492 C3H10ClN+ 1 95.0496 -4.18
  102.0464 C8H6+ 1 102.0464 0.06
  103.0541 C8H7+ 1 103.0542 -1.22
  110.9997 C6H4Cl+ 1 110.9996 0.68
  114.0339 C8H4N+ 1 114.0338 0.23
  115.0542 C9H7+ 1 115.0542 0.05
  116.0495 C8H6N+ 1 116.0495 0.45
  117.0573 C8H7N+ 1 117.0573 0.3
  122.9997 C7H4Cl+ 1 122.9996 0.53
  125.0154 C7H6Cl+ 1 125.0153 1.13
  125.0388 C10H5+ 1 125.0386 1.75
  126.0465 C10H6+ 1 126.0464 0.43
  127.0421 C9H5N+ 1 127.0417 3.59
  127.0542 C10H7+ 1 127.0542 -0.21
  128.0621 C10H8+ 1 128.0621 -0.01
  129.0572 C9H7N+ 1 129.0573 -1.15
  129.0699 C10H9+ 1 129.0699 0.01
  130.0651 C9H8N+ 1 130.0651 0.05
  137.0154 C8H6Cl+ 1 137.0153 1.2
  139.0058 C6H4ClN2+ 1 139.0058 0.49
  140.0494 C10H6N+ 1 140.0495 -0.43
  142.0527 C9H6N2+ 1 142.0525 1.03
  145.0649 C7H12ClN+ 1 145.0653 -2.89
  149.0152 C9H6Cl+ 1 149.0153 -0.61
  150.0106 C8H5ClN+ 1 150.0105 0.45
  151.0181 C8H6ClN+ 1 151.0183 -1.25
  152.0495 C11H6N+ 1 152.0495 0.04
  153.0568 C11H7N+ 1 153.0573 -3.03
  154.0525 C10H6N2+ 1 154.0525 -0.29
  154.0651 C11H8N+ 1 154.0651 0.09
  155.0604 C10H7N2+ 1 155.0604 0.42
  155.0725 C11H9N+ 1 155.073 -2.85
  156.0681 C10H8N2+ 1 156.0682 -0.44
  161.0027 C9H4ClN+ 1 161.0027 0.06
  162.0105 C9H5ClN+ 1 162.0105 0.26
  164.0262 C9H7ClN+ 1 164.0262 0.02
  165.0217 C8H6ClN2+ 1 165.0214 1.99
  169.076 C11H9N2+ 1 169.076 -0.11
  174.0105 C10H5ClN+ 1 174.0105 -0.11
  177.0213 C9H6ClN2+ 1 177.0214 -0.47
  179.0603 C12H7N2+ 1 179.0604 -0.47
  180.056 C11H6N3+ 1 180.0556 1.93
  181.0634 C11H7N3+ 1 181.0634 -0.17
  189.0212 C10H6ClN2+ 1 189.0214 -1.22
  190.0417 C11H9ClN+ 1 190.0418 -0.73
  191.0368 C10H8ClN2+ 1 191.0371 -1.25
  197.0827 C11H9N4+ 1 197.0822 2.63
  198.09 C11H10N4+ 1 198.09 0.1
  216.0327 C11H7ClN3+ 1 216.0323 1.76
  233.0587 C11H10ClN4+ 1 233.0589 -0.57
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  50.0152 958572 15
  51.0229 2685176 42
  53.0385 931202.4 14
  56.0495 2531881.2 40
  67.029 1354086.1 21
  68.0244 1624086.5 25
  75.0229 12049710 191
  86.9996 3023861.2 48
  89.0385 3715611.2 59
  90.0465 2971272.2 47
  93.0335 673697.3 10
  95.0492 3860867.5 61
  102.0464 3772819.2 59
  103.0541 2357098.2 37
  110.9997 3136718.5 49
  114.0339 1292535 20
  115.0542 11169154 177
  116.0495 1412279.9 22
  117.0573 10099822 160
  122.9997 5179544 82
  125.0154 6728278 106
  125.0388 690954.7 10
  126.0465 5114550.5 81
  127.0421 3092881.8 49
  127.0542 10289246 163
  128.0621 62857752 999
  129.0572 3201045.5 50
  129.0699 1394356.5 22
  130.0651 6174829.5 98
  137.0154 1725993.8 27
  139.0058 14890140 236
  140.0494 8598197 136
  142.0527 2853575 45
  145.0649 10329182 164
  149.0152 4132977.5 65
  150.0106 3018139 47
  151.0181 991917 15
  152.0495 1043607.7 16
  153.0568 3939210.2 62
  154.0525 5117622.5 81
  154.0651 19737068 313
  155.0604 29649806 471
  155.0725 1541551.4 24
  156.0681 32087678 509
  161.0027 19368524 307
  162.0105 2526165.2 40
  164.0262 4195588.5 66
  165.0217 1379586.2 21
  169.076 2288497.2 36
  174.0105 9397464 149
  177.0213 8459809 134
  179.0603 3535089.8 56
  180.056 2210348.5 35
  181.0634 11309342 179
  189.0212 12871145 204
  190.0417 3938206.8 62
  191.0368 1681864.9 26
  197.0827 1534399.4 24
  198.09 33256258 528
  216.0327 3637775 57
  233.0587 5143048 81
//
