ACCESSION: MSBNK-Eawag-EQ01074809
RECORD_TITLE: Pyrimethamine; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-004i-6900000000-0303d3bb10495ad46bf8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.42
  51.0229 C4H3+ 1 51.0229 0.44
  53.0386 C4H5+ 1 53.0386 0.18
  56.0495 C3H6N+ 1 56.0495 0.73
  62.0151 C5H2+ 1 62.0151 -0.13
  63.0229 C5H3+ 1 63.0229 0.19
  65.0387 C5H5+ 1 65.0386 1.16
  68.0242 C2H2N3+ 1 68.0243 -1.68
  72.9841 C3H2Cl+ 1 72.984 1.55
  74.0151 C6H2+ 1 74.0151 -0.51
  75.0229 C6H3+ 1 75.0229 -0.38
  76.0307 C6H4+ 1 76.0308 -0.73
  77.0385 C6H5+ 1 77.0386 -0.99
  78.0464 C6H6+ 1 78.0464 0.48
  84.984 C4H2Cl+ 1 84.984 0.03
  87.0229 C7H3+ 1 87.0229 -0.34
  88.0307 C7H4+ 1 88.0308 -0.49
  89.0386 C7H5+ 1 89.0386 -0.02
  90.0465 C7H6+ 1 90.0464 0.61
  91.0544 C7H7+ 1 91.0542 1.72
  96.9839 C5H2Cl+ 1 96.984 -0.2
  98.0152 C8H2+ 1 98.0151 0.56
  98.9998 C5H4Cl+ 1 98.9996 2.37
  99.0103 C7HN+ 1 99.0104 -0.68
  99.0229 C8H3+ 1 99.0229 -0.17
  100.0181 C7H2N+ 1 100.0182 -0.55
  100.0309 C8H4+ 1 100.0308 1.56
  102.0464 C8H6+ 1 102.0464 0.06
  103.0543 C8H7+ 1 103.0542 0.33
  104.0492 C7H6N+ 1 104.0495 -2.75
  105.0448 C6H5N2+ 1 105.0447 0.63
  113.0386 C9H5+ 1 113.0386 -0.04
  114.0338 C8H4N+ 1 114.0338 0.17
  114.0461 C9H6+ 1 114.0464 -2.6
  115.0414 C8H5N+ 1 115.0417 -2.18
  115.0542 C9H7+ 1 115.0542 0.12
  117.0573 C8H7N+ 1 117.0573 -0.16
  122.9997 C7H4Cl+ 1 122.9996 0.59
  125.0385 C10H5+ 1 125.0386 -0.38
  126.0342 C9H4N+ 1 126.0338 3
  126.0464 C10H6+ 1 126.0464 -0.05
  127.0416 C9H5N+ 1 127.0417 -0.61
  127.0542 C10H7+ 1 127.0542 -0.33
  128.0495 C9H6N+ 1 128.0495 0.13
  128.0619 C10H8+ 1 128.0621 -0.84
  129.0449 C8H5N2+ 1 129.0447 1.36
  139.0414 C10H5N+ 1 139.0417 -1.66
  140.0495 C10H6N+ 1 140.0495 0.44
  144.0445 C6H9ClN2+ 1 144.0449 -2.59
  145.0649 C7H12ClN+ 1 145.0653 -2.47
  146.0601 C6H11ClN2+ 1 146.0605 -3.04
  153.0447 C10H5N2+ 1 153.0447 -0.42
  154.0524 C10H6N2+ 1 154.0525 -1.08
  155.0603 C10H7N2+ 1 155.0604 -0.17
  161.0028 C9H4ClN+ 1 161.0027 0.82
  162.0105 C9H5ClN+ 1 162.0105 -0.02
  163.0056 C8H4ClN2+ 1 163.0058 -1.2
  164.0259 C9H7ClN+ 1 164.0262 -1.57
  174.0105 C10H5ClN+ 1 174.0105 0.07
  180.0555 C11H6N3+ 1 180.0556 -0.86
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  50.0151 5566174 183
  51.0229 10654216 351
  53.0386 4910289 161
  56.0495 514381.7 16
  62.0151 2346174.2 77
  63.0229 8389554 276
  65.0387 2409579.8 79
  68.0242 1830950.4 60
  72.9841 3616680 119
  74.0151 10902365 359
  75.0229 26915624 887
  76.0307 4671062.5 153
  77.0385 5370934 177
  78.0464 10625638 350
  84.984 1286306 42
  87.0229 2727468.5 89
  88.0307 4079285.5 134
  89.0386 17771282 585
  90.0465 4729555.5 155
  91.0544 2248474 74
  96.9839 1333305.4 43
  98.0152 4161596.8 137
  98.9998 1938903.5 63
  99.0103 3162322 104
  99.0229 8937037 294
  100.0181 6567344.5 216
  100.0309 2046550 67
  102.0464 30304160 999
  103.0543 4365688 143
  104.0492 707669.4 23
  105.0448 4684250.5 154
  113.0386 7720457.5 254
  114.0338 6322172.5 208
  114.0461 654006 21
  115.0414 1223653.9 40
  115.0542 10293725 339
  117.0573 1289422.6 42
  122.9997 2612866.5 86
  125.0385 1308298.8 43
  126.0342 3093832.2 101
  126.0464 11369654 374
  127.0416 22282616 734
  127.0542 7446395 245
  128.0495 9878938 325
  128.0619 16903850 557
  129.0449 5323094.5 175
  139.0414 1434805.5 47
  140.0495 5355664.5 176
  144.0445 2445124 80
  145.0649 6825078.5 224
  146.0601 3745839.2 123
  153.0447 1959391.4 64
  154.0524 2016152.4 66
  155.0603 23897786 787
  161.0028 2983293 98
  162.0105 1352807.5 44
  163.0056 566736.8 18
  164.0259 690033.9 22
  174.0105 2705481.8 89
  180.0555 780692.6 25
//
