MassBank Record: UF406835



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

ACCESSION: UF406835
RECORD_TITLE: Phenazone / antipyrine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+Na]+
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$CHROMATOGRAPHY: RETENTION_TIME 17.107 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 268.191 MS$FOCUSED_ION: PRECURSOR_M/Z 211.0842 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ 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-f8b01a9e69af21118a26 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 142.0609 C5H8N3O2+ 1 142.0611 -1.26 155.0473 C9H8NaO+ 1 155.0467 3.69 183.0871 C7H11N4O2+ 1 183.0877 -3.14 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 142.0609 10162.3 999 155.0473 3742.4 367 183.0871 2740.6 269 //