MassBank Record: UA008001



 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA008001
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 80

CH$NAME: 4-Aminoantipyrine CH$NAME: 4-Amino-1,5-dimethyl-2-phenylpyrazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H13N3O CH$EXACT_MASS: 203.1059 CH$SMILES: Cc1c(c(=O)n(n1C)c2ccccc2)N CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 CH$LINK: CAS 83-07-8 CH$LINK: CHEBI 59026 CH$LINK: PUBCHEM CID:2151 CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2066
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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.432 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 204.1128 MS$FOCUSED_ION: PRECURSOR_M/Z 204.1131 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 2.5.0
PK$SPLASH: splash10-0k9i-0920000000-ddf9e57abea433d22729 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.44 83.0604 C4H7N2+ 1 83.0604 0.84 85.0761 C4H9N2+ 1 85.076 0.81 94.0652 C6H8N+ 1 94.0651 1.12 111.0554 C5H7N2O+ 1 111.0553 0.65 145.0761 C9H9N2+ 1 145.076 0.72 146.0602 C9H8NO+ 1 146.06 0.84 158.0602 C10H8NO+ 1 158.06 1.28 159.0917 C10H11N2+ 1 159.0917 0.46 173.071 C10H9N2O+ 1 173.0709 0.48 176.1183 C10H14N3+ 1 176.1182 0.54 187.0866 C11H11N2O+ 1 187.0866 0.27 189.0896 C10H11N3O+ 1 189.0897 -0.08 204.1133 C11H14N3O+ 1 204.1131 0.62 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 56.0495 68014.5 58 83.0604 49517.9 42 85.0761 41982.1 36 94.0652 69553.5 60 111.0554 70534.1 61 145.0761 55953.4 48 146.0602 64895 56 158.0602 35514.1 30 159.0917 880682.9 763 173.071 359783.5 311 176.1183 32902.5 28 187.0866 1153061.8 999 189.0896 133098.5 115 204.1133 720176.7 623 //