MassBank Record: EA070211



 Aminopyrine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA070211
RECORD_TITLE: Aminopyrine; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-06xt-9300000000-f8259f5a45014efc58ee PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0496 C3H6N+ 1 56.0495 1.33 58.0652 C3H8N+ 1 58.0651 1.45 68.0494 C4H6N+ 1 68.0495 -0.82 70.0652 C4H8N+ 1 70.0651 1.63 72.0809 C4H10N+ 1 72.0808 1.59 82.0653 C5H8N+ 1 82.0651 1.88 83.0605 C4H7N2+ 1 83.0604 1.87 84.0446 C4H6NO+ 1 84.0444 1.9 84.0683 C4H8N2+ 1 84.0682 1.19 84.0809 C5H10N+ 1 84.0808 1.48 87.0917 C4H11N2+ 1 87.0917 0.4 96.0682 C5H8N2+ 1 96.0682 0.11 97.0762 C5H9N2+ 1 97.076 1.81 98.084 C5H10N2+ 1 98.0838 1.43 99.0918 C5H11N2+ 1 99.0917 1.16 106.0653 C7H8N+ 1 106.0651 1.36 111.0918 C6H11N2+ 1 111.0917 1.58 113.1075 C6H13N2+ 1 113.1073 1.37 118.0653 C8H8N+ 1 118.0651 1.14 123.0556 C6H7N2O+ 1 123.0553 2.61 132.0446 C8H6NO+ 1 132.0444 1.51 133.0762 C8H9N2+ 1 133.076 1.09 146.0602 C9H8NO+ 1 146.06 1.09 149.1075 C9H13N2+ 1 149.1073 0.97 159.0919 C10H11N2+ 1 159.0917 1.54 177.1024 C10H13N2O+ 1 177.1022 1.02 188.0943 C11H12N2O+ 1 188.0944 -0.71 202.098 C11H12N3O+ 1 202.0975 2.53 216.1134 C12H14N3O+ 1 216.1131 1.02 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 56.0496 183566.1 328 58.0652 276278.2 494 68.0494 5811.8 10 70.0652 203595.1 364 72.0809 194201.8 347 82.0653 26915 48 83.0605 13185 23 84.0446 5016.3 8 84.0683 8419.3 15 84.0809 40478.5 72 87.0917 6090.3 10 96.0682 4179.6 7 97.0762 558112.1 999 98.084 227793.7 407 99.0918 39196.5 70 106.0653 69574.4 124 111.0918 223577.7 400 113.1075 203882 364 118.0653 42466.3 76 123.0556 4221.6 7 132.0446 15194.8 27 133.0762 8259.8 14 146.0602 8888.7 15 149.1075 12317.5 22 159.0919 23623.5 42 177.1024 16916.7 30 188.0943 5052.6 9 202.098 7879.9 14 216.1134 9021.2 16 //