MassBank Record: UF408301



 4-Aminoantipyrin; 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: UF408301
RECORD_TITLE: 4-Aminoantipyrin; 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 4083

CH$NAME: 4-Aminoantipyrin CH$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$SMILES: CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1 CH$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.553 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 204.1131 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-052o-8900000000-4ce6966a10e37211dd14 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 83.0604 C4H7N2+ 1 83.0604 0.82 85.0761 C4H9N2+ 1 85.076 0.67 94.0652 C6H8N+ 1 94.0651 0.67 104.0496 C7H6N+ 1 104.0495 0.74 111.0552 C5H7N2O+ 1 111.0553 -0.77 118.0652 C8H8N+ 1 118.0651 0.5 128.049 C9H6N+ 1 128.0495 -3.61 130.0653 C9H8N+ 1 130.0651 1.21 145.0762 C9H9N2+ 1 145.076 0.95 146.0601 C9H8NO+ 1 146.06 0.74 158.06 C10H8NO+ 1 158.06 -0.46 159.0918 C10H11N2+ 1 159.0917 0.81 187.0869 C11H11N2O+ 1 187.0866 1.52 189.0897 C10H11N3O+ 1 189.0897 0.25 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 83.0604 17471 441 85.0761 10012.1 253 94.0652 39500 999 104.0496 12553.7 317 111.0552 2982.1 75 118.0652 3555.8 89 128.049 1947.2 49 130.0653 3415.2 86 145.0762 4014.4 101 146.0601 12001.3 303 158.06 2041.9 51 159.0918 19789.3 500 187.0869 5631.6 142 189.0897 5792.3 146 //