MassBank Record: EA070204



 Aminopyrine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA070204
RECORD_TITLE: Aminopyrine; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-03dj-9700000000-3ef4e69c38623bfd699f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.44 58.0652 C3H8N+ 1 58.0651 0.42 68.0497 C4H6N+ 1 68.0495 3.15 70.0652 C4H8N+ 1 70.0651 1.06 72.0808 C4H10N+ 1 72.0808 1.03 82.0652 C5H8N+ 1 82.0651 0.91 84.0681 C4H8N2+ 1 84.0682 -1.19 84.0808 C5H10N+ 1 84.0808 0.53 87.0917 C4H11N2+ 1 87.0917 -0.28 97.0761 C5H9N2+ 1 97.076 0.78 98.0839 C5H10N2+ 1 98.0838 0.72 99.0917 C5H11N2+ 1 99.0917 0.66 106.0652 C7H8N+ 1 106.0651 0.51 111.0918 C6H11N2+ 1 111.0917 0.86 113.1074 C6H13N2+ 1 113.1073 0.84 118.0652 C8H8N+ 1 118.0651 0.21 132.0444 C8H6NO+ 1 132.0444 0 133.0759 C8H9N2+ 1 133.076 -0.71 149.1073 C9H13N2+ 1 149.1073 -0.43 159.0919 C10H11N2+ 1 159.0917 1.42 175.0863 C10H11N2O+ 1 175.0866 -1.65 177.1022 C10H13N2O+ 1 177.1022 -0.45 187.0861 C11H11N2O+ 1 187.0866 -2.62 188.0945 C11H12N2O+ 1 188.0944 0.35 216.113 C12H14N3O+ 1 216.1131 -0.59 217.1215 C12H15N3O+ 1 217.121 2.52 232.1438 C13H18N3O+ 1 232.1444 -2.75 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 56.0495 171240.1 201 58.0652 240532.3 282 68.0497 5581.6 6 70.0652 289339.1 340 72.0808 238890.5 280 82.0652 44796.8 52 84.0681 8510.3 10 84.0808 69518.7 81 87.0917 14834.8 17 97.0761 529383.4 622 98.0839 395617.1 465 99.0917 90799 106 106.0652 63458.1 74 111.0918 483594.2 568 113.1074 849385.3 999 118.0652 48825.4 57 132.0444 20008.4 23 133.0759 10973 12 149.1073 32502.1 38 159.0919 60198.5 70 175.0863 11288.8 13 177.1022 83394 98 187.0861 21632.6 25 188.0945 12521 14 216.113 9998.4 11 217.1215 23316.8 27 232.1438 59285.4 69 //