ACCESSION: MSBNK-Eawag-EA070202
RECORD_TITLE: Aminopyrine; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-001i-0190000000-d7bfbe39ac8d423c5cfd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.54
  70.0652 C4H8N+ 1 70.0651 1.49
  72.0809 C4H10N+ 1 72.0808 1.72
  84.0808 C5H10N+ 1 84.0808 0.17
  87.092 C4H11N2+ 1 87.0917 4.08
  97.076 C5H9N2+ 1 97.076 -0.25
  98.0839 C5H10N2+ 1 98.0838 0.31
  99.092 C5H11N2+ 1 99.0917 2.88
  111.0917 C6H11N2+ 1 111.0917 0.59
  113.1074 C6H13N2+ 1 113.1073 0.66
  139.0867 C7H11N2O+ 1 139.0866 0.72
  146.0597 C9H8NO+ 1 146.06 -2.26
  149.1075 C9H13N2+ 1 149.1073 0.97
  159.0916 C10H11N2+ 1 159.0917 -0.72
  175.0865 C10H11N2O+ 1 175.0866 -0.8
  177.1027 C10H13N2O+ 1 177.1022 2.37
  187.0866 C11H11N2O+ 1 187.0866 0
  188.0948 C11H12N2O+ 1 188.0944 1.78
  204.1498 C12H18N3+ 1 204.1495 1.4
  232.1448 C13H18N3O+ 1 232.1444 1.43
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.0649 12711.1 2
  70.0652 28637.9 6
  72.0809 26561.5 6
  84.0808 8502.3 1
  87.092 14750.2 3
  97.076 17922.6 4
  98.0839 69326.2 16
  99.092 16400.1 3
  111.0917 156814.4 36
  113.1074 464879.7 107
  139.0867 59187.3 13
  146.0597 12362.6 2
  149.1075 30940 7
  159.0916 41712.8 9
  175.0865 20073.3 4
  177.1027 6883.4 1
  187.0866 117529.5 27
  188.0948 29982.3 6
  204.1498 10558.9 2
  232.1448 4323668.6 999
//