MassBank Record: UF406802



 Phenazone / antipyrine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF406802
RECORD_TITLE: Phenazone / antipyrine; LC-ESI-ITFT; MS2; CE: 80; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (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: splash10-5z00000000-a520cee151b2f2b6fcd1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0652 C4H8N+ 1 70.0651 0.47 77.0386 C6H5+ 1 77.0386 0.31 81.0448 C4H5N2+ 1 81.0447 0.88 91.0543 C7H7+ 1 91.0542 1.3 92.0496 C6H6N+ 1 92.0495 1.41 93.0336 C6H5O+ 1 93.0335 0.81 95.0605 C5H7N2+ 1 95.0604 0.87 96.0445 C5H6NO+ 1 96.0444 1.17 96.0683 C5H8N2+ 1 96.0682 1.03 98.0602 C5H8NO+ 1 98.06 1.37 103.0543 C8H7+ 1 103.0542 0.97 104.0496 C7H6N+ 1 104.0495 0.96 105.0337 C7H5O+ 1 105.0335 1.56 105.0448 C6H5N2+ 1 105.0447 0.66 105.07 C8H9+ 1 105.0699 1.26 106.0652 C7H8N+ 1 106.0651 0.31 111.0554 C5H7N2O+ 1 111.0553 0.68 115.0543 C9H7+ 1 115.0542 1.02 117.0575 C8H7N+ 1 117.0573 1.38 117.07 C9H9+ 1 117.0699 1.03 118.0652 C8H8N+ 1 118.0651 0.89 120.0809 C8H10N+ 1 120.0808 0.95 130.0653 C9H8N+ 1 130.0651 1.09 131.0731 C9H9N+ 1 131.073 0.82 132.0809 C9H10N+ 1 132.0808 1.03 133.0523 C8H7NO+ 1 133.0522 0.72 133.0763 C8H9N2+ 1 133.076 1.93 134.0965 C9H12N+ 1 134.0964 0.62 135.0555 C7H7N2O+ 1 135.0553 1.69 144.081 C10H10N+ 1 144.0808 1.29 145.065 C10H9O+ 1 145.0648 1.18 145.0762 C9H9N2+ 1 145.076 1.26 145.089 C10H11N+ 1 145.0886 2.61 146.084 C9H10N2+ 1 146.0838 1.01 146.0967 C10H12N+ 1 146.0964 2.04 147.0918 C9H11N2+ 1 147.0917 0.87 148.0759 C9H10NO+ 1 148.0757 1.28 149.0711 C8H9N2O+ 1 149.0709 1.36 157.0525 C10H7NO+ 1 157.0522 1.61 158.0604 C10H8NO+ 1 158.06 2.44 159.0557 C9H7N2O+ 1 159.0553 2.88 159.0918 C10H11N2+ 1 159.0917 0.9 160.0996 C10H12N2+ 1 160.0995 0.49 161.1076 C10H13N2+ 1 161.1073 1.49 172.076 C11H10NO+ 1 172.0757 1.64 174.079 C10H10N2O+ 1 174.0788 1.5 189.1024 C11H13N2O+ 1 189.1022 0.72 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 70.0652 6603.9 23 77.0386 112417.4 393 81.0448 27301.6 95 91.0543 51320.1 179 92.0496 16841.6 58 93.0336 7842 27 95.0605 36527.8 127 96.0445 6505.1 22 96.0683 71564.4 250 98.0602 54977.3 192 103.0543 36024.7 125 104.0496 285665.8 999 105.0337 15832 55 105.0448 35398 123 105.07 18140.8 63 106.0652 263694.5 922 111.0554 5068.1 17 115.0543 34844.7 121 117.0575 51214.2 179 117.07 108035.8 377 118.0652 129261 452 120.0809 89854 314 130.0653 146166.5 511 131.0731 130205.5 455 132.0809 54125.3 189 133.0523 28575.6 99 133.0763 15144.4 52 134.0965 16226.3 56 135.0555 3815.8 13 144.081 104447.1 365 145.065 39384.9 137 145.0762 51077.2 178 145.089 5860.1 20 146.084 103433.2 361 146.0967 16630.4 58 147.0918 214489.8 750 148.0759 5649.5 19 149.0711 15956.3 55 157.0525 25526.8 89 158.0604 4239.1 14 159.0557 9988.1 34 159.0918 9487.6 33 160.0996 5777.2 20 161.1076 50511.3 176 172.076 19127.8 66 174.079 87798.4 307 189.1024 265002.2 926 //