ACCESSION: MSBNK-Eawag-EA270611
RECORD_TITLE: Pyrimidinol; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2706

CH$NAME: Pyrimidinol
CH$NAME: 2-isopropyl-6-methyl-1H-pyrimidin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₂N₂O
CH$EXACT_MASS: 152.0950
CH$SMILES: O=C/1/N=C(\N\C(=C\1)C)C(C)C
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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 153.1023
MS$FOCUSED_ION: PRECURSOR_M/Z 153.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0udi-4900000000-cc1ee05eb75a2fe7b826
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.22
  84.0444 C4H6NO+ 1 84.0444 0
  108.0806 C7H10N+ 1 108.0808 -1.63
  112.0756 C6H10NO+ 1 112.0757 -0.98
  138.0786 C7H10N2O+ 1 138.0788 -1.19
  153.1022 C8H13N2O+ 1 153.1022 -0.19
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  70.0651 1212051.8 68
  84.0444 8454735.1 477
  108.0806 26754.8 1
  112.0756 42702 2
  138.0786 92426.8 5
  153.1022 17680878.6 999
//