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MassBank Record: MSBNK-UFZ-UF419504

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)

ACCESSION: MSBNK-UFZ-UF419504
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$LINK: INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16799
CH$LINK: COMPTOX DTXSID1027502
CH$LINK: PUBCHEM CID:135444498

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 CID
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$SPLASH: splash10-001i-9000000000-1dea94d2e2a000b495d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0653 C4H8N+ 1 70.0651 2
  84.0445 C4H6NO+ 1 84.0444 1.73
  107.0859 C8H11+ 1 107.0855 3.89
  108.0811 C7H10N+ 1 108.0808 2.58
  112.076 C6H10NO+ 1 112.0757 3.21
  125.06 C7H9O2+ 1 125.0597 2.3
  136.0761 C8H10NO+ 1 136.0757 3.08
  138.0792 C7H10N2O+ 1 138.0788 2.99
  153.1027 C8H13N2O+ 1 153.1022 3.06
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  70.0653 16825.9 24
  84.0445 693213.9 999
  107.0859 1982.4 2
  108.0811 3388.4 4
  112.076 5336.6 7
  125.06 3472.7 5
  136.0761 12865.5 18
  138.0792 4602.4 6
  153.1027 17411.9 25
//

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