ACCESSION: MSBNK-CASMI_2016-SM826401
RECORD_TITLE: 4-Methylpyrimidine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8264

CH$NAME: 4-Methylpyrimidine
CH$NAME: 4-Methylpyrimidin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₆N₂
CH$EXACT_MASS: 94.05310
CH$SMILES: CC1=CC=NC=N1
CH$IUPAC: InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3
CH$LINK: CAS 3438-46-8
CH$LINK: PUBCHEM CID:18922
CH$LINK: INCHIKEY LVILGAOSPDLNRM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 17867
CH$LINK: COMPTOX DTXSID5063027

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.936 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 117.0909
MS$FOCUSED_ION: PRECURSOR_M/Z 95.0604
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0002-9000000000-1581e97ee976d5b8c8b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.84
  68.0495 C4H6N+ 1 68.0495 0.93
  78.0338 C5H4N+ 1 78.0338 0.26
  95.0603 C5H7N2+ 1 95.0604 -0.56
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  67.0543 132783.5 3
  68.0495 1091548.5 30
  78.0338 134597.9 3
  95.0603 35616760 999
//