MassBank Record: EA084506



 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA084506
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 845

CH$NAME: 4-Aminoantipyrine CH$NAME: 4-amino-1,5-dimethyl-2-phenyl-3-pyrazolin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H13N3O CH$EXACT_MASS: 203.1059 CH$SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N)cc1 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$LINK: PUBCHEM CID:2151 CH$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 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 204.1138 MS$FOCUSED_ION: PRECURSOR_M/Z 204.1131 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-9200000000-f3e23212a24407e14793 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 -0.1 58.0651 C3H8N+ 1 58.0651 -0.1 68.0494 C4H6N+ 1 68.0495 -0.82 77.0386 C6H5+ 1 77.0386 0.69 83.0604 C4H7N2+ 1 83.0604 0.18 85.0761 C4H9N2+ 1 85.076 0.41 94.0652 C6H8N+ 1 94.0651 0.26 104.0495 C7H6N+ 1 104.0495 -0.05 105.0448 C6H5N2+ 1 105.0447 0.34 118.065 C8H8N+ 1 118.0651 -0.9 128.0495 C9H6N+ 1 128.0495 -0.12 130.0651 C9H8N+ 1 130.0651 -0.35 132.0442 C8H6NO+ 1 132.0444 -1.74 132.0809 C9H10N+ 1 132.0808 1.02 145.0759 C9H9N2+ 1 145.076 -0.58 146.0599 C9H8NO+ 1 146.06 -0.69 159.0917 C10H11N2+ 1 159.0917 -0.09 160.0868 C9H10N3+ 1 160.0869 -0.9 188.0826 C10H10N3O+ 1 188.0818 4.26 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 56.0495 2064607.1 999 58.0651 94260.5 45 68.0494 34771.1 16 77.0386 91223.9 44 83.0604 240204.3 116 85.0761 62429.6 30 94.0652 767960.8 371 104.0495 157356.7 76 105.0448 25195.3 12 118.065 61765.3 29 128.0495 82563.8 39 130.0651 50250.3 24 132.0442 31532.7 15 132.0809 78234.9 37 145.0759 58291.2 28 146.0599 104565.4 50 159.0917 111950.7 54 160.0868 20299.2 9 188.0826 23607.1 11 //