MassBank Record: EA070208



 Aminopyrine; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA070208
RECORD_TITLE: Aminopyrine; LC-ESI-ITFT; MS2; CE: 15%; 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 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 15 % (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 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$SPLASH: splash10-001i-0290000000-27bac0f1542859b73671 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0493 C3H6N+ 1 56.0495 -2.6 58.0651 C3H8N+ 1 58.0651 -0.79 70.0651 C4H8N+ 1 70.0651 0.2 72.0808 C4H10N+ 1 72.0808 1.03 87.0915 C4H11N2+ 1 87.0917 -2.12 97.076 C5H9N2+ 1 97.076 -0.67 98.0839 C5H10N2+ 1 98.0838 0.41 99.0917 C5H11N2+ 1 99.0917 0.56 111.0917 C6H11N2+ 1 111.0917 0.5 113.1074 C6H13N2+ 1 113.1073 0.84 118.0652 C8H8N+ 1 118.0651 0.88 127.0865 C6H11N2O+ 1 127.0866 -0.55 139.0867 C7H11N2O+ 1 139.0866 0.65 146.0601 C9H8NO+ 1 146.06 0.75 147.0912 C9H11N2+ 1 147.0917 -3.43 149.1074 C9H13N2+ 1 149.1073 0.64 159.0917 C10H11N2+ 1 159.0917 0.22 175.0865 C10H11N2O+ 1 175.0866 -0.8 177.1021 C10H13N2O+ 1 177.1022 -0.56 187.0866 C11H11N2O+ 1 187.0866 0.32 188.0945 C11H12N2O+ 1 188.0944 0.72 204.1495 C12H18N3+ 1 204.1495 0.03 217.1213 C12H15N3O+ 1 217.121 1.64 232.1447 C13H18N3O+ 1 232.1444 1.08 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 56.0493 21868 6 58.0651 16781.5 4 70.0651 25019.8 6 72.0808 20775.5 5 87.0915 7512.4 2 97.076 19880.7 5 98.0839 55603.6 15 99.0917 14735.9 4 111.0917 151223.2 41 113.1074 384141.3 106 118.0652 10706.8 2 127.0865 4244.4 1 139.0867 48869.3 13 146.0601 12780.1 3 147.0912 3970.1 1 149.1074 21376.8 5 159.0917 33154.3 9 175.0865 10166.6 2 177.1021 5761.8 1 187.0866 106585.6 29 188.0945 19625.3 5 204.1495 9416.8 2 217.1213 6340.3 1 232.1447 3606022.2 999 //