MassBank Record: UF419501



 Pyrimidinol; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF419501
RECORD_TITLE: Pyrimidinol; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4195

CH$NAME: Pyrimidinol CH$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: 152.0950 CH$SMILES: CC(C)C1=NC(O)=CC(C)=N1 CH$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: 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 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.433 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1332 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0udi-3900000000-a15aac72134fce4de0ab PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0653 C4H8N+ 1 70.0651 2.11 84.0446 C4H6NO+ 1 84.0444 2.45 108.0808 C7H10N+ 1 108.0808 0.11 112.0757 C6H10NO+ 1 112.0757 0.21 136.0762 C8H10NO+ 1 136.0757 3.75 138.0794 C7H10N2O+ 1 138.0788 4.53 153.1026 C8H13N2O+ 1 153.1022 2.66 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 70.0653 53820.8 30 84.0446 626769 360 108.0808 2856.8 1 112.0757 2054 1 136.0762 2339 1 138.0794 6126.5 3 153.1026 1738795.4 999 //