MassBank Record: EA070206



 Aminopyrine; 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: EA070206
RECORD_TITLE: Aminopyrine; 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 702

CH$NAME: Aminopyrine CH$NAME: 4-(dimethylamino)-1,5-dimethyl-2-phenyl-3-pyrazolin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H17N3O CH$EXACT_MASS: 231.1372 CH$SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1 CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: CHEBI 160246 CH$LINK: KEGG C07539 CH$LINK: PUBCHEM CID:6009 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5787
AC$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 232.1453 MS$FOCUSED_ION: PRECURSOR_M/Z 232.1444 MS$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$SPLASH: splash10-0592-9100000000-b9c175ecf48888c0267a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.79 58.0652 C3H8N+ 1 58.0651 0.94 68.0494 C4H6N+ 1 68.0495 -0.67 70.0652 C4H8N+ 1 70.0651 1.49 72.0809 C4H10N+ 1 72.0808 1.45 77.0385 C6H5+ 1 77.0386 -0.86 82.0653 C5H8N+ 1 82.0651 1.51 83.0605 C4H7N2+ 1 83.0604 1.75 84.0683 C4H8N2+ 1 84.0682 1.67 84.0808 C5H10N+ 1 84.0808 0.76 96.0684 C5H8N2+ 1 96.0682 2.4 97.0761 C5H9N2+ 1 97.076 1.19 98.0839 C5H10N2+ 1 98.0838 0.61 99.0917 C5H11N2+ 1 99.0917 0.56 106.0652 C7H8N+ 1 106.0651 0.89 111.0918 C6H11N2+ 1 111.0917 1.13 113.1074 C6H13N2+ 1 113.1073 0.49 118.0653 C8H8N+ 1 118.0651 1.39 123.0552 C6H7N2O+ 1 123.0553 -0.89 132.0448 C8H6NO+ 1 132.0444 3.33 133.0761 C8H9N2+ 1 133.076 0.87 149.1075 C9H13N2+ 1 149.1073 1.04 159.0918 C10H11N2+ 1 159.0917 1.04 199.0865 C12H11N2O+ 1 199.0866 -0.2 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 56.0495 272688.2 381 58.0652 362826.2 507 68.0494 5756.7 8 70.0652 217111.6 303 72.0809 198924.7 278 77.0385 8009.2 11 82.0653 30462.9 42 83.0605 19864.5 27 84.0683 6642.2 9 84.0808 33367.5 46 96.0684 9005.3 12 97.0761 713784.1 999 98.0839 114080.3 159 99.0917 11703.5 16 106.0652 99905.5 139 111.0918 156698.9 219 113.1074 40546.9 56 118.0653 34409.5 48 123.0552 8094.6 11 132.0448 15574.4 21 133.0761 8680.8 12 149.1075 13424.1 18 159.0918 18311.1 25 199.0865 6418.2 8 //