MassBank Record: UF407104



 Propyphenazon; 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: UF407104
RECORD_TITLE: Propyphenazon; 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
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4071

CH$NAME: Propyphenazon CH$NAME: Propyphenazone CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H18N2O CH$EXACT_MASS: 230.1419 CH$SMILES: CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CH$LINK: CAS 479-92-5 CH$LINK: CHEBI 135538 CH$LINK: KEGG D01380 CH$LINK: PUBCHEM CID:3778 CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3646
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 22.250 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 231.1492 MS$FOCUSED_ION: PRECURSOR_M/Z 231.1492 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$SPLASH: splash10-0z60000000-3af6eb80085a93ebcbb4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 110.0964 C7H12N+ 1 110.0964 0.05 112.0757 C6H10NO+ 1 112.0757 0.28 112.1122 C7H14N+ 1 112.1121 1.02 118.065 C8H8N+ 1 118.0651 -0.98 120.0809 C8H10N+ 1 120.0808 0.63 130.0652 C9H8N+ 1 130.0651 0.5 131.0732 C9H9N+ 1 131.073 2.11 132.0811 C9H10N+ 1 132.0808 2.18 134.0966 C9H12N+ 1 134.0964 1.42 138.0916 C8H12NO+ 1 138.0913 1.64 142.065 C10H8N+ 1 142.0651 -1.09 144.0809 C10H10N+ 1 144.0808 0.55 146.084 C9H10N2+ 1 146.0838 1.22 146.0966 C10H12N+ 1 146.0964 1.52 147.0917 C9H11N2+ 1 147.0917 0.45 148.0762 C9H10NO+ 1 148.0757 3.55 148.1119 C10H14N+ 1 148.1121 -1.15 160.0755 C10H10NO+ 1 160.0757 -1 160.0997 C10H12N2+ 1 160.0995 1.34 161.1075 C10H13N2+ 1 161.1073 1.2 172.0759 C11H10NO+ 1 172.0757 0.94 172.1123 C12H14N+ 1 172.1121 1.06 174.0788 C10H10N2O+ 1 174.0788 0.27 188.0944 C11H12N2O+ 1 188.0944 0.03 189.1024 C11H13N2O+ 1 189.1022 0.72 201.1025 C12H13N2O+ 1 201.1022 1.15 203.1546 C13H19N2+ 1 203.1543 1.44 215.1185 C13H15N2O+ 1 215.1179 2.77 216.1259 C13H16N2O+ 1 216.1257 0.83 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 110.0964 185386.5 9 112.0757 168753.9 9 112.1122 438683.4 23 118.065 81454.1 4 120.0809 246986.1 13 130.0652 53930.5 2 131.0732 140435 7 132.0811 103253.9 5 134.0966 50050.4 2 138.0916 215674.3 11 142.065 34985.3 1 144.0809 297608.1 15 146.084 292703.8 15 146.0966 282314.5 15 147.0917 53071.7 2 148.0762 66552.9 3 148.1119 38160.8 2 160.0755 44402.9 2 160.0997 434989.6 23 161.1075 305780.5 16 172.0759 80721 4 172.1123 505202.4 27 174.0788 65260.6 3 188.0944 196209.2 10 189.1024 18586656 999 201.1025 1913621.8 102 203.1546 397100.8 21 215.1185 70391.1 3 216.1259 2205496.2 118 //