MassBank Record: UF410401



 Dimethylaminophenazone; 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: UF410401
RECORD_TITLE: Dimethylaminophenazone; 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
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4104

CH$NAME: Dimethylaminophenazone CH$NAME: Aminopyrin CH$NAME: 4-(Dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H17N3O CH$EXACT_MASS: 231.1372 CH$SMILES: CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: CHEBI 160246 CH$LINK: KEGG D00556 CH$LINK: PUBCHEM CID:6009 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5787
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 7.760 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1328 MS$FOCUSED_ION: PRECURSOR_M/Z 232.1444 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$SPLASH: splash10-01ot-9600000000-fb0b4ca3e97bcda1fda4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.4 72.0808 C4H10N+ 1 72.0808 -0.06 82.0652 C5H8N+ 1 82.0651 1.05 84.0808 C5H10N+ 1 84.0808 0.8 87.0916 C4H11N2+ 1 87.0917 -0.89 97.0761 C5H9N2+ 1 97.076 0.34 98.0839 C5H10N2+ 1 98.0838 0.37 99.0917 C5H11N2+ 1 99.0917 0.16 106.0652 C7H8N+ 1 106.0651 0.74 111.0917 C6H11N2+ 1 111.0917 0.46 113.1074 C6H13N2+ 1 113.1073 0.48 118.0652 C8H8N+ 1 118.0651 0.44 132.0445 C8H6NO+ 1 132.0444 0.51 146.0596 C9H8NO+ 1 146.06 -3.23 149.1073 C9H13N2+ 1 149.1073 -0.23 159.0918 C10H11N2+ 1 159.0917 1.1 177.1027 C10H13N2O+ 1 177.1022 2.77 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 70.0651 28144.8 272 72.0808 29750.4 287 82.0652 4142.9 40 84.0808 7101.6 68 87.0916 1684.5 16 97.0761 103280.5 999 98.0839 58438.2 565 99.0917 8227 79 106.0652 13694.2 132 111.0917 54507.9 527 113.1074 62072 600 118.0652 8990 86 132.0445 3228.2 31 146.0596 2368.2 22 149.1073 3964.9 38 159.0918 9517.5 92 177.1027 4717.7 45 //