MassBank Record: EA084514



 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: EA084514
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$SPLASH: splash10-052r-0900000000-a81227ece59ef204585b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 -0.1 83.0604 C4H7N2+ 1 83.0604 0.43 85.076 C4H9N2+ 1 85.076 0.3 94.0651 C6H8N+ 1 94.0651 0.15 111.0553 C5H7N2O+ 1 111.0553 0.46 118.0652 C8H8N+ 1 118.0651 0.71 121.0762 C7H9N2+ 1 121.076 1.45 130.0654 C9H8N+ 1 130.0651 1.88 131.0605 C8H7N2+ 1 131.0604 0.65 132.0444 C8H6NO+ 1 132.0444 -0.3 145.0761 C9H9N2+ 1 145.076 0.24 146.0601 C9H8NO+ 1 146.06 0.2 158.0601 C10H8NO+ 1 158.06 0.31 159.0918 C10H11N2+ 1 159.0917 0.79 169.0759 C11H9N2+ 1 169.076 -1.03 173.0711 C10H9N2O+ 1 173.0709 0.64 176.1182 C10H14N3+ 1 176.1182 -0.08 185.0709 C11H9N2O+ 1 185.0709 -0.27 186.1026 C11H12N3+ 1 186.1026 -0.13 187.0867 C11H11N2O+ 1 187.0866 0.64 189.0897 C10H11N3O+ 1 189.0897 -0.02 204.1129 C11H14N3O+ 1 204.1131 -1.07 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 56.0495 196508.3 60 83.0604 148738.1 46 85.076 162189.6 50 94.0651 197762.4 61 111.0553 257908.3 79 118.0652 19322.6 5 121.0762 4326.9 1 130.0654 4498.4 1 131.0605 20383 6 132.0444 8234.2 2 145.0761 149848.4 46 146.0601 168814.1 52 158.0601 81354.3 25 159.0918 2469293.2 764 169.0759 10458.1 3 173.0711 1077159.2 333 176.1182 102533.1 31 185.0709 4569.5 1 186.1026 15978.3 4 187.0867 3227764.2 999 189.0897 334057.2 103 204.1129 13393.7 4 //