ACCESSION: MSBNK-Eawag-EQ01074806
RECORD_TITLE: Pyrimethamine; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-005a-0920000000-219fa4475a1fc3a07927
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.39
  86.9996 C4H4Cl+ 1 86.9996 -0.26
  93.0337 C3H8ClN+ 1 93.034 -3.46
  103.0542 C8H7+ 1 103.0542 -0.63
  110.9995 C6H4Cl+ 1 110.9996 -0.63
  115.0542 C9H7+ 1 115.0542 -0.01
  117.0573 C8H7N+ 1 117.0573 0.3
  122.9999 C7H4Cl+ 1 122.9996 2.45
  125.0153 C7H6Cl+ 1 125.0153 0.1
  127.054 C10H7+ 1 127.0542 -1.47
  128.0621 C10H8+ 1 128.0621 0.23
  130.0651 C9H8N+ 1 130.0651 0.05
  138.0109 C7H5ClN+ 1 138.0105 2.55
  139.0058 C6H4ClN2+ 1 139.0058 0.16
  140.0495 C10H6N+ 1 140.0495 0.44
  142.0528 C9H6N2+ 1 142.0525 1.46
  145.0648 C7H12ClN+ 1 145.0653 -3.1
  149.0154 C9H6Cl+ 1 149.0153 1.24
  150.0106 C8H5ClN+ 1 150.0105 0.45
  152.0263 C8H7ClN+ 1 152.0262 0.99
  153.0574 C11H7N+ 1 153.0573 0.76
  154.0652 C11H8N+ 1 154.0651 0.18
  155.0603 C10H7N2+ 1 155.0604 -0.27
  155.073 C11H9N+ 1 155.073 0.5
  156.0681 C10H8N2+ 1 156.0682 -0.34
  157.0762 C10H9N2+ 1 157.076 0.94
  161.0028 C9H4ClN+ 1 161.0027 0.82
  163.031 C10H8Cl+ 1 163.0309 0.54
  164.0262 C9H7ClN+ 1 164.0262 0.11
  169.0759 C11H9N2+ 1 169.076 -1.01
  170.0598 C8H11ClN2+ 1 170.0605 -4
  174.0105 C10H5ClN+ 1 174.0105 0.16
  177.0214 C9H6ClN2+ 1 177.0214 0.04
  180.0556 C11H6N3+ 1 180.0556 -0.35
  181.0634 C11H7N3+ 1 181.0634 -0.25
  189.0214 C10H6ClN2+ 1 189.0214 -0.17
  190.0419 C11H9ClN+ 1 190.0418 0.4
  191.037 C10H8ClN2+ 1 191.0371 -0.29
  196.0871 C12H10N3+ 1 196.0869 0.82
  197.0815 C11H9N4+ 1 197.0822 -3.25
  198.0901 C11H10N4+ 1 198.09 0.33
  213.1132 C12H13N4+ 1 213.1135 -1.23
  216.0323 C11H7ClN3+ 1 216.0323 -0.15
  233.0589 C11H10ClN4+ 1 233.0589 0.02
  249.0898 C12H14ClN4+ 1 249.0902 -1.55
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  56.0495 3883292.8 52
  86.9996 1782736.2 24
  93.0337 1293602.6 17
  103.0542 1816780.6 24
  110.9995 902267.6 12
  115.0542 4299548 58
  117.0573 8717501 118
  122.9999 1184568 16
  125.0153 6388937 86
  127.054 3716250.2 50
  128.0621 42071256 571
  130.0651 1796275.5 24
  138.0109 1118225.9 15
  139.0058 13592080 184
  140.0495 2114599.2 28
  142.0528 3872489.2 52
  145.0648 9828453 133
  149.0154 3039702 41
  150.0106 4267488 57
  152.0263 4002531.2 54
  153.0574 1694950.2 23
  154.0652 11299952 153
  155.0603 12107351 164
  155.073 7820709 106
  156.0681 5991720 81
  157.0762 882095.8 11
  161.0028 5302510.5 71
  163.031 11809365 160
  164.0262 1032480.5 14
  169.0759 1045860.8 14
  170.0598 759093.1 10
  174.0105 1883359.4 25
  177.0214 73597664 999
  180.0556 853501.6 11
  181.0634 2093155.6 28
  189.0214 2960181 40
  190.0419 5157044.5 70
  191.037 1278556.6 17
  196.0871 4530721 61
  197.0815 3996169.5 54
  198.0901 61667500 837
  213.1132 2180472.8 29
  216.0323 4198877 56
  233.0589 68180712 925
  249.0898 1932559 26
//
