MassBank Record: EA084513



 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA084513
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-0a4i-9100000000-ff917aa65895582f6f71 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -0.69 56.0495 C3H6N+ 1 56.0495 0.08 58.0651 C3H8N+ 1 58.0651 -0.1 68.0494 C4H6N+ 1 68.0495 -0.67 77.0386 C6H5+ 1 77.0386 0.17 83.0604 C4H7N2+ 1 83.0604 0.18 85.076 C4H9N2+ 1 85.076 -0.17 91.0542 C7H7+ 1 91.0542 -0.18 92.0495 C6H6N+ 1 92.0495 -0.06 93.0573 C6H7N+ 1 93.0573 -0.33 94.0652 C6H8N+ 1 94.0651 0.47 95.0491 C6H7O+ 1 95.0491 -0.33 103.0542 C8H7+ 1 103.0542 -0.26 104.0495 C7H6N+ 1 104.0495 0.14 105.0447 C6H5N2+ 1 105.0447 0.05 106.0651 C7H8N+ 1 106.0651 -0.15 115.0543 C9H7+ 1 115.0542 0.46 117.0572 C8H7N+ 1 117.0573 -1.03 118.0651 C8H8N+ 1 118.0651 0.12 128.0495 C9H6N+ 1 128.0495 -0.12 130.0651 C9H8N+ 1 130.0651 0.11 132.0441 C8H6NO+ 1 132.0444 -1.9 132.0807 C9H10N+ 1 132.0808 -0.42 145.076 C9H9N2+ 1 145.076 -0.31 146.0601 C9H8NO+ 1 146.06 0.13 159.0915 C10H11N2+ 1 159.0917 -1.29 160.0869 C9H10N3+ 1 160.0869 -0.27 188.0819 C10H10N3O+ 1 188.0818 0.27 204.1135 C11H14N3O+ 1 204.1131 1.82 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 53.0385 15074.8 10 56.0495 1493415.8 999 58.0651 50134.6 33 68.0494 12915.4 8 77.0386 146022.2 97 83.0604 150074.9 100 85.076 10813.1 7 91.0542 16339.9 10 92.0495 7418.9 4 93.0573 8483.4 5 94.0652 462300.7 309 95.0491 12193.7 8 103.0542 12399.7 8 104.0495 67582.6 45 105.0447 40666.8 27 106.0651 12175.6 8 115.0543 16818.2 11 117.0572 13644.1 9 118.0651 28995.1 19 128.0495 63946.1 42 130.0651 39844.5 26 132.0441 16004.7 10 132.0807 39250.9 26 145.076 23867.6 15 146.0601 26595.9 17 159.0915 17832 11 160.0869 19880.8 13 188.0819 8859.7 5 204.1135 12675.7 8 //