ACCESSION: MSBNK-Athens_Univ-AU287006
RECORD_TITLE: 2-Isopropyl-6-methyl-pyrimidin-4-ol; LC-ESI-QTOF; MS2; CE: Ramp 20-30 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20-30 eV
AC$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 4.427 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$FOCUSED_ION: BASE_PEAK 153.1022
MS$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$SPLASH: splash10-0f89-9600000000-8841ae803cafae31f5c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -5.25
  66.0334 C4H4N+ 1 66.0338 -5.79
  70.0646 C4H8N+ 1 70.0651 -7.05
  71.0678 C3[13]CH8N+ 1 71.069 -17.28
  84.0443 C4H6NO+ 1 84.0444 -1.29
  85.0477 C3[13]CH6NO+ 1 85.0483 -6.6
  93.045 C5H5N2+ 1 93.0447 2.89
  135.0913 C8H11N2+ 1 135.0917 -2.64
  137.0704 C7H9N2O+ 1 137.0709 -4.26
  138.078 C7H10N2O+ 1 138.0788 -5.23
  153.1018 C8H13N2O+ 1 153.1022 -3.14
  154.105 C7[13]CH13N2O+ 1 154.1061 -7.5
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.0492 3388 5
  66.0334 6892 10
  70.0646 228696 341
  71.0678 11568 17
  84.0443 669940 999
  85.0477 30276 45
  93.045 21992 32
  135.0913 9844 14
  137.0704 16468 24
  138.078 17884 26
  153.1018 586300 874
  154.105 63384 94
//