ACCESSION: MSBNK-Eawag-EQ01074804
RECORD_TITLE: Pyrimethamine; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0032-0490000000-71f3927018245c34823b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.73
  125.0151 C7H6Cl+ 1 125.0153 -1.43
  128.0621 C10H8+ 1 128.0621 0.71
  152.0262 C8H7ClN+ 1 152.0262 0.09
  155.0729 C11H9N+ 1 155.073 -0.19
  163.031 C10H8Cl+ 1 163.0309 0.36
  177.0214 C9H6ClN2+ 1 177.0214 -0.04
  190.0417 C11H9ClN+ 1 190.0418 -0.4
  196.087 C12H10N3+ 1 196.0869 0.43
  197.095 C12H11N3+ 1 197.0947 1.3
  198.0897 C11H10N4+ 1 198.09 -1.36
  207.0684 C11H12ClN2+ 1 207.0684 0.15
  213.1135 C12H13N4+ 1 213.1135 0.06
  233.0588 C11H10ClN4+ 1 233.0589 -0.05
  234.0668 C11H11ClN4+ 1 234.0667 0.49
  249.0901 C12H14ClN4+ 1 249.0902 -0.02
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0495 3529547.8 18
  125.0151 3190683.8 16
  128.0621 5276454.5 27
  152.0262 11842651 62
  155.0729 3600142.8 19
  163.031 16179124 85
  177.0214 143825216 762
  190.0417 4904902.5 25
  196.087 4017053.8 21
  197.095 3645327.2 19
  198.0897 3622985.2 19
  207.0684 15494085 82
  213.1135 6109757.5 32
  233.0588 143737760 761
  234.0668 10565065 56
  249.0901 188464560 999
//