MassBank Record: EA084507



 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA084507
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0a4i-9100000000-a28f29da8028d65cc3ec PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0384 C4H5+ 1 53.0386 -3.33 56.0495 C3H6N+ 1 56.0495 0.44 58.0652 C3H8N+ 1 58.0651 1.28 68.0495 C4H6N+ 1 68.0495 0.51 77.0386 C6H5+ 1 77.0386 0.82 83.0604 C4H7N2+ 1 83.0604 0.67 91.054 C7H7+ 1 91.0542 -2.27 92.0493 C6H6N+ 1 92.0495 -2.34 93.0571 C6H7N+ 1 93.0573 -1.73 94.0652 C6H8N+ 1 94.0651 0.36 95.0496 C6H7O+ 1 95.0491 4.72 103.0543 C8H7+ 1 103.0542 1.1 104.0495 C7H6N+ 1 104.0495 -0.05 105.0449 C6H5N2+ 1 105.0447 1.86 117.0576 C8H7N+ 1 117.0573 2.13 118.0654 C8H8N+ 1 118.0651 2.24 128.0496 C9H6N+ 1 128.0495 0.58 130.0652 C9H8N+ 1 130.0651 0.49 132.0446 C8H6NO+ 1 132.0444 1.36 132.0812 C9H10N+ 1 132.0808 3.21 145.0762 C9H9N2+ 1 145.076 0.93 146.06 C9H8NO+ 1 146.06 -0.28 160.0865 C9H10N3+ 1 160.0869 -2.4 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 53.0384 14027.3 7 56.0495 1844776.3 999 58.0652 75465.2 40 68.0495 27143 14 77.0386 166912.5 90 83.0604 237272.3 128 91.054 23658.6 12 92.0493 15245.1 8 93.0571 15783.6 8 94.0652 553507.4 299 95.0496 22097.9 11 103.0543 23319.2 12 104.0495 114874.8 62 105.0449 50531.3 27 117.0576 15694.8 8 118.0654 43746.5 23 128.0496 76994.6 41 130.0652 44849.9 24 132.0446 23165.3 12 132.0812 63936.8 34 145.0762 27508.1 14 146.06 35326.6 19 160.0865 17187.6 9 //