MassBank Record: MSBNK-Eawag-EA270607
ACCESSION: MSBNK-Eawag-EA270607
RECORD_TITLE: Pyrimidinol; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-001i-9100000000-88d8072725677bc9c706
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.1
67.0179 C4H3O+ 1 67.0178 0.73
70.0651 C4H8N+ 1 70.0651 -0.37
84.0444 C4H6NO+ 1 84.0444 -0.36
137.071 C7H9N2O+ 1 137.0709 0.59
138.0789 C7H10N2O+ 1 138.0788 1.2
153.102 C8H13N2O+ 1 153.1022 -1.37
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
56.0495 64632.3 6
67.0179 73919.7 7
70.0651 2096827.1 224
84.0444 9319086.6 999
137.071 197512.4 21
138.0789 117363.5 12
153.102 1998294.2 214
//
system version 2.2.8-SNAPSHOT