ACCESSION: MSBNK-Eawag-EA070214
RECORD_TITLE: Aminopyrine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, 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$LINK: CHEMSPIDER 5787
CH$LINK: COMPTOX DTXSID7020504

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-03dr-1900000000-ab951ea405c6154ef630
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.97
  70.0652 C4H8N+ 1 70.0651 1.2
  72.0809 C4H10N+ 1 72.0808 1.17
  82.0652 C5H8N+ 1 82.0651 1.15
  84.0809 C5H10N+ 1 84.0808 1.12
  87.0918 C4H11N2+ 1 87.0917 0.86
  97.0761 C5H9N2+ 1 97.076 1.19
  98.084 C5H10N2+ 1 98.0838 1.23
  99.0918 C5H11N2+ 1 99.0917 1.36
  100.0996 C5H12N2+ 1 100.0995 0.9
  106.0653 C7H8N+ 1 106.0651 2.11
  111.0918 C6H11N2+ 1 111.0917 1.49
  113.1075 C6H13N2+ 1 113.1073 1.37
  118.0652 C8H8N+ 1 118.0651 0.8
  127.0867 C6H11N2O+ 1 127.0866 0.87
  139.0867 C7H11N2O+ 1 139.0866 1.01
  144.0806 C10H10N+ 1 144.0808 -0.87
  146.0602 C9H8NO+ 1 146.06 0.89
  147.0917 C9H11N2+ 1 147.0917 0.51
  149.1075 C9H13N2+ 1 149.1073 0.91
  159.0918 C10H11N2+ 1 159.0917 1.1
  161.1075 C10H13N2+ 1 161.1073 1.34
  173.0266 C13H3N+ 1 173.026 3.23
  175.0868 C10H11N2O+ 1 175.0866 1.03
  177.1024 C10H13N2O+ 1 177.1022 0.74
  187.0869 C11H11N2O+ 1 187.0866 1.5
  188.0945 C11H12N2O+ 1 188.0944 0.72
  189.1024 C11H13N2O+ 1 189.1022 0.85
  201.1024 C12H13N2O+ 1 201.1022 0.95
  204.1497 C12H18N3+ 1 204.1495 0.91
  217.1212 C12H15N3O+ 1 217.121 1.09
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  56.0495 7016.4 6
  70.0652 61942.4 60
  72.0809 29587.2 28
  82.0652 7374.2 7
  84.0809 22571 22
  87.0918 23926.1 23
  97.0761 113390.7 110
  98.084 166436.3 162
  99.0918 27559.7 26
  100.0996 7282.2 7
  106.0653 5336.1 5
  111.0918 563858.1 550
  113.1075 1022883.8 999
  118.0652 15057.7 14
  127.0867 7969.6 7
  139.0867 129615.6 126
  144.0806 2911.1 2
  146.0602 66345.3 64
  147.0917 23626.3 23
  149.1075 113407.6 110
  159.0918 150738.2 147
  161.1075 11261.8 10
  173.0266 2946.6 2
  175.0868 74019.1 72
  177.1024 26784.2 26
  187.0869 561136.7 548
  188.0945 105091.4 102
  189.1024 17592.6 17
  201.1024 11301.5 11
  204.1497 43459.9 42
  217.1212 22101 21
//