MassBank Record: UF406803



 Phenazone / antipyrine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF406803
RECORD_TITLE: Phenazone / antipyrine; LC-ESI-ITFT; MS2; CE: 35; 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 4068

CH$NAME: Phenazone / antipyrine CH$NAME: 1,5-Dimethyl-2-phenylpyrazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H12N2O CH$EXACT_MASS: 188.0950 CH$SMILES: CN1N(C(=O)C=C1C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: CHEBI 31225 CH$LINK: KEGG D01776 CH$LINK: PUBCHEM CID:2206 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2121
AC$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 35 (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$CHROMATOGRAPHY: RETENTION_TIME 16.961 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1329 MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022 MS$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: splash10-0z00000000-4fe0a2e33ea5e0c5c876 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0651 C3H8N+ 1 58.0651 -0.28 96.0448 C5H6NO+ 1 96.0444 3.8 96.0684 C5H8N2+ 1 96.0682 2.38 104.0496 C7H6N+ 1 104.0495 1.03 105.0702 C8H9+ 1 105.0699 2.85 106.0652 C7H8N+ 1 106.0651 0.45 111.0554 C5H7N2O+ 1 111.0553 0.61 117.0577 C8H7N+ 1 117.0573 3.66 117.0701 C9H9+ 1 117.0699 2 118.0653 C8H8N+ 1 118.0651 1.73 120.081 C8H10N+ 1 120.0808 1.46 129.0704 C10H9+ 1 129.0699 3.82 130.0653 C9H8N+ 1 130.0651 1.44 131.0731 C9H9N+ 1 131.073 0.94 132.0809 C9H10N+ 1 132.0808 1.26 133.0078 C11H+ 1 133.0073 3.94 133.0525 C8H7NO+ 1 133.0522 1.98 133.0762 C8H9N2+ 1 133.076 1.36 134.0965 C9H12N+ 1 134.0964 0.73 135.0554 C7H7N2O+ 1 135.0553 0.79 144.081 C10H10N+ 1 144.0808 1.39 145.0649 C10H9O+ 1 145.0648 0.86 145.0888 C10H11N+ 1 145.0886 1.66 146.084 C9H10N2+ 1 146.0838 1.22 146.0966 C10H12N+ 1 146.0964 1.41 147.0919 C9H11N2+ 1 147.0917 1.28 148.0759 C9H10NO+ 1 148.0757 1.59 149.071 C8H9N2O+ 1 149.0709 0.54 158.0602 C10H8NO+ 1 158.06 0.7 159.0914 C10H11N2+ 1 159.0917 -1.59 160.0996 C10H12N2+ 1 160.0995 0.87 161.1075 C10H13N2+ 1 161.1073 1.3 162.0918 C10H12NO+ 1 162.0913 2.61 172.076 C11H10NO+ 1 172.0757 1.56 174.0791 C10H10N2O+ 1 174.0788 1.76 189.1024 C11H13N2O+ 1 189.1022 0.64 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 58.0651 6556.9 1 96.0448 6335.9 1 96.0684 9493.6 2 104.0496 20669.7 4 105.0702 5156.2 1 106.0652 5342 1 111.0554 11150.1 2 117.0577 8524.2 1 117.0701 10645.4 2 118.0653 65346.3 14 120.081 67135.3 15 129.0704 5985.1 1 130.0653 106279 24 131.0731 308228.3 70 132.0809 67005.7 15 133.0078 60345.9 13 133.0525 4662.7 1 133.0762 36409.3 8 134.0965 7408.2 1 135.0554 14845.4 3 144.081 230150 52 145.0649 25311.1 5 145.0888 6831.8 1 146.084 180137.5 40 146.0966 153489.4 34 147.0919 170638.6 38 148.0759 43333.6 9 149.071 5446.7 1 158.0602 17434.8 3 159.0914 5038.8 1 160.0996 5847.6 1 161.1075 259837.6 59 162.0918 11345.2 2 172.076 112218.2 25 174.0791 98244 22 189.1024 4397911.5 999 //