MassBank Record: UF406801



 Phenazone / antipyrine; 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: UF406801
RECORD_TITLE: Phenazone / antipyrine; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 16.961 min AC$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: splash10-1z00000000-ae7f87ba95e0fc52493e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0653 C4H8N+ 1 70.0651 2 77.0387 C6H5+ 1 77.0386 1.6 81.0449 C4H5N2+ 1 81.0447 2.48 91.0544 C7H7+ 1 91.0542 2.06 92.0497 C6H6N+ 1 92.0495 2.57 93.0336 C6H5O+ 1 93.0335 0.73 95.0606 C5H7N2+ 1 95.0604 1.91 96.0447 C5H6NO+ 1 96.0444 2.92 96.0684 C5H8N2+ 1 96.0682 2.38 98.0603 C5H8NO+ 1 98.06 2.14 103.0545 C8H7+ 1 103.0542 2.82 104.0497 C7H6N+ 1 104.0495 2.06 105.0337 C7H5O+ 1 105.0335 1.85 105.0452 C6H5N2+ 1 105.0447 4.51 105.0702 C8H9+ 1 105.0699 3.51 106.0653 C7H8N+ 1 106.0651 1.82 111.0556 C5H7N2O+ 1 111.0553 3.08 115.0545 C9H7+ 1 115.0542 2.55 117.0575 C8H7N+ 1 117.0573 1.96 117.0702 C9H9+ 1 117.0699 2.66 118.0654 C8H8N+ 1 118.0651 2.31 120.081 C8H10N+ 1 120.0808 2.03 130.0654 C9H8N+ 1 130.0651 2.03 131.0732 C9H9N+ 1 131.073 1.99 132.081 C9H10N+ 1 132.0808 2.07 133.0525 C8H7NO+ 1 133.0522 2.09 133.0764 C8H9N2+ 1 133.076 2.62 134.0968 C9H12N+ 1 134.0964 2.44 135.0558 C7H7N2O+ 1 135.0553 3.61 144.0811 C10H10N+ 1 144.0808 2.56 145.0652 C10H9O+ 1 145.0648 2.55 145.0764 C9H9N2+ 1 145.076 2.42 145.0886 C10H11N+ 1 145.0886 -0.12 146.0841 C9H10N2+ 1 146.0838 1.95 146.0967 C10H12N+ 1 146.0964 2.14 147.092 C9H11N2+ 1 147.0917 1.91 148.0761 C9H10NO+ 1 148.0757 2.93 149.0713 C8H9N2O+ 1 149.0709 2.18 157.0525 C10H7NO+ 1 157.0522 2.1 158.0603 C10H8NO+ 1 158.06 1.67 159.0916 C10H11N2+ 1 159.0917 -0.34 160.0997 C10H12N2+ 1 160.0995 1.34 161.1076 C10H13N2+ 1 161.1073 1.96 171.0922 C11H11N2+ 1 171.0917 2.9 172.0763 C11H10NO+ 1 172.0757 3.33 174.0792 C10H10N2O+ 1 174.0788 2.55 189.1025 C11H13N2O+ 1 189.1022 1.61 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 70.0653 5109.1 2 77.0387 10071.4 5 81.0449 7424.8 4 91.0544 21115 11 92.0497 2165.1 1 93.0336 2362.5 1 95.0606 8122.4 4 96.0447 5912.4 3 96.0684 35878.8 19 98.0603 14319.2 7 103.0545 6452.2 3 104.0497 88202.9 48 105.0337 5022.7 2 105.0452 2551.6 1 105.0702 5197.6 2 106.0653 46595.7 25 111.0556 3864.5 2 115.0545 3513.2 1 117.0575 8540.9 4 117.0702 19647.4 10 118.0654 49628 27 120.081 50770.5 27 130.0654 57466.5 31 131.0732 83200.8 45 132.081 43012.3 23 133.0525 8701 4 133.0764 11706.4 6 134.0968 9290.3 5 135.0558 3954.9 2 144.0811 82394.7 45 145.0652 34248.7 18 145.0764 6592 3 145.0886 2815.1 1 146.0841 91426 50 146.0967 26666.6 14 147.092 151658.1 83 148.0761 13185.5 7 149.0713 10632.2 5 157.0525 8318.3 4 158.0603 7003 3 159.0916 2917.5 1 160.0997 4869.1 2 161.1076 137748.2 75 171.0922 2474.7 1 172.0763 21186.3 11 174.0792 89105.3 49 189.1025 1816207 999 //