ACCESSION: MSBNK-UFZ-WANA0363155BE0PH
RECORD_TITLE: 2-Isopropyl-6-methyl-pyrimidin-4-ol; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol
CH$NAME: CID 17777
CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₂N₂O
CH$EXACT_MASS: 152.094963004
CH$SMILES: CC(C)C1=NC(C)=CC(=O)N1
CH$IUPAC: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
CH$LINK: CAS 2814-20-2
CH$LINK: CHEBI 38629
CH$LINK: PUBCHEM CID:17777
CH$LINK: INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16799
CH$LINK: COMPTOX DTXSID1027502

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.536 min

MS$FOCUSED_ION: BASE_PEAK 153.1027
MS$FOCUSED_ION: PRECURSOR_M/Z 153.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17278380
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 3.11.2

PK$SPLASH: splash10-0ue9-6900000000-0cec2fba101ab32499f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.73
  84.0444 C4H6NO+ 1 84.0444 -0.17
  108.0809 C7H10N+ 1 108.0808 1.01
  112.0761 C6H10NO+ 1 112.0757 3.29
  136.0753 C8H10NO+ 1 136.0757 -2.59
  138.0788 C7H10N2O+ 1 138.0788 0.55
  153.1023 C8H13N2O+ 1 153.1022 0.23
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  70.065 421949.2 135
  84.0444 1876560.6 604
  108.0809 5424.8 1
  112.0761 5570.6 1
  136.0753 6125 1
  138.0788 17679.2 5
  153.1023 3101389.8 999
//