MassBank Record: EA070212



 Aminopyrine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA070212
RECORD_TITLE: Aminopyrine; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-052b-9100000000-307762c9c387df2fcbf4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.79 58.0652 C3H8N+ 1 58.0651 0.76 68.0495 C4H6N+ 1 68.0495 0.95 70.0652 C4H8N+ 1 70.0651 1.06 72.0808 C4H10N+ 1 72.0808 1.03 77.0387 C6H5+ 1 77.0386 1.34 79.0544 C6H7+ 1 79.0542 2.7 82.0652 C5H8N+ 1 82.0651 0.91 83.0604 C4H7N2+ 1 83.0604 0.55 84.0444 C4H6NO+ 1 84.0444 -0.24 84.0679 C4H8N2+ 1 84.0682 -3.33 84.0809 C5H10N+ 1 84.0808 1.12 87.0916 C4H11N2+ 1 87.0917 -0.86 96.0687 C5H8N2+ 1 96.0682 5 97.0761 C5H9N2+ 1 97.076 1.08 98.0839 C5H10N2+ 1 98.0838 0.61 99.0918 C5H11N2+ 1 99.0917 1.26 104.0495 C7H6N+ 1 104.0495 -0.15 106.0652 C7H8N+ 1 106.0651 0.7 111.0918 C6H11N2+ 1 111.0917 0.86 113.1074 C6H13N2+ 1 113.1073 0.58 118.0652 C8H8N+ 1 118.0651 0.54 123.0553 C6H7N2O+ 1 123.0553 0.09 128.0498 C9H6N+ 1 128.0495 2.53 130.0649 C9H8N+ 1 130.0651 -1.43 132.0444 C8H6NO+ 1 132.0444 -0.23 132.0806 C9H10N+ 1 132.0808 -1.03 133.076 C8H9N2+ 1 133.076 -0.34 146.0602 C9H8NO+ 1 146.06 1.09 149.1076 C9H13N2+ 1 149.1073 1.51 159.0916 C10H11N2+ 1 159.0917 -0.41 187.0872 C11H11N2O+ 1 187.0866 3.21 199.0871 C12H11N2O+ 1 199.0866 2.51 216.1131 C12H14N3O+ 1 216.1131 -0.27 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 56.0495 215708.5 409 58.0652 277509.3 526 68.0495 5412.6 10 70.0652 147075.9 279 72.0808 151689.6 287 77.0387 8325.3 15 79.0544 2790.8 5 82.0652 22233.2 42 83.0604 13277.5 25 84.0444 4186.5 7 84.0679 4397.2 8 84.0809 27058 51 87.0916 5013.3 9 96.0687 2929.7 5 97.0761 526504 999 98.0839 102475.6 194 99.0918 10685.8 20 104.0495 3296.7 6 106.0652 83533.3 158 111.0918 99205.7 188 113.1074 35794 67 118.0652 29684.9 56 123.0553 6006 11 128.0498 3909.8 7 130.0649 3310.4 6 132.0444 11970.9 22 132.0806 4498.2 8 133.076 5818.8 11 146.0602 3257.6 6 149.1076 6393.8 12 159.0916 7969.4 15 187.0872 2524.2 4 199.0871 3419.8 6 216.1131 7972.1 15 //