ACCESSION: MSBNK-Athens_Univ-AU287003
RECORD_TITLE: 2-Isopropyl-6-methyl-pyrimidin-4-ol; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2870

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: 152.0949630
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$LINK: INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16799
CH$LINK: COMPTOX DTXSID1027502
CH$LINK: PUBCHEM CID:135444498

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.449 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 153.1011
MS$FOCUSED_ION: PRECURSOR_M/Z 153.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0f79-0900000000-57e75ad5bcf6322a2010
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0599 C7H7N2+ 1 119.0604 -4.29
  135.0908 C8H11N2+ 1 135.0917 -6.28
  136.0743 C8H10NO+ 1 136.0757 -9.94
  137.0696 C7H9N2O+ 1 137.0709 -9.42
  138.0764 C7H10N2O+ 1 138.0788 -16.96
  139.0818 C6[13]CH10N2O+ 1 139.0827 -6.45
  153.101 C8H13N2O+ 1 153.1022 -8.36
  154.104 C7[13]CH13N2O+ 1 154.1061 -14.02
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  119.0599 332 12
  135.0908 1580 57
  136.0743 792 28
  137.0696 27620 999
  138.0764 8532 308
  139.0818 776 28
  153.101 26568 960
  154.104 3200 115
//