MassBank Record: SM820301



 2-Isopropyl-6-methyl-pyrimidin-4-ol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM820301
RECORD_TITLE: 2-Isopropyl-6-methyl-pyrimidin-4-ol; 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8203

CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H12N2O CH$EXACT_MASS: 152.09496 CH$SMILES: CC(C)C1=NC(=O)C=C(C)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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 1.780 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 153.1021 MS$FOCUSED_ION: PRECURSOR_M/Z 153.1022 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$SPLASH: splash10-0udi-2900000000-1b2a14818ff5cf307c1c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0652 C4H8N+ 1 70.0651 1.27 84.0444 C4H6NO+ 1 84.0444 0.4 138.0788 C7H10N2O+ 1 138.0788 0.08 153.1023 C8H13N2O+ 1 153.1022 0.14 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 70.0652 25754142 51 84.0444 106586512 214 138.0788 679742.9 1 153.1023 495289856 999 //