MassBank Record: EA084512



 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA084512
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-0a4i-9200000000-1486e0850c9639aea02c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.26 58.0651 C3H8N+ 1 58.0651 0.07 68.0495 C4H6N+ 1 68.0495 0.8 77.0386 C6H5+ 1 77.0386 0.69 83.0604 C4H7N2+ 1 83.0604 0.18 85.076 C4H9N2+ 1 85.076 0.06 92.0497 C6H6N+ 1 92.0495 2.44 94.0652 C6H8N+ 1 94.0651 0.26 95.0495 C6H7O+ 1 95.0491 4.2 104.0495 C7H6N+ 1 104.0495 0.23 105.0447 C6H5N2+ 1 105.0447 0.24 106.0652 C7H8N+ 1 106.0651 0.89 118.0653 C8H8N+ 1 118.0651 1.05 122.0601 C7H8NO+ 1 122.06 0.08 128.0495 C9H6N+ 1 128.0495 0.35 130.0651 C9H8N+ 1 130.0651 0.03 132.0442 C8H6NO+ 1 132.0444 -1.67 132.0806 C9H10N+ 1 132.0808 -1.03 142.0649 C10H8N+ 1 142.0651 -1.52 145.076 C9H9N2+ 1 145.076 -0.17 146.06 C9H8NO+ 1 146.06 -0.34 159.0917 C10H11N2+ 1 159.0917 0.16 160.0869 C9H10N3+ 1 160.0869 -0.09 185.0709 C11H9N2O+ 1 185.0709 0 189.0895 C10H11N3O+ 1 189.0897 -0.97 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 56.0495 1705928.9 999 58.0651 81148.3 47 68.0495 37043.3 21 77.0386 78533.6 45 83.0604 239280.4 140 85.076 37857.4 22 92.0497 12656 7 94.0652 630100.2 368 95.0495 9405.9 5 104.0495 144579.5 84 105.0447 22462.7 13 106.0652 9359.1 5 118.0653 43896.1 25 122.0601 8185.7 4 128.0495 57531.4 33 130.0651 49862.1 29 132.0442 15487 9 132.0806 60513.5 35 142.0649 9060.9 5 145.076 33808.3 19 146.06 86557 50 159.0917 102747.9 60 160.0869 25930.3 15 185.0709 8395.1 4 189.0895 11399.8 6 //