ACCESSION: MSBNK-Eawag-EA070203
RECORD_TITLE: Aminopyrine; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-03e9-4940000000-243b2713c256a2ab8b6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.81
  58.0651 C3H8N+ 1 58.0651 -0.1
  70.0652 C4H8N+ 1 70.0651 0.92
  72.0808 C4H10N+ 1 72.0808 0.48
  82.0652 C5H8N+ 1 82.0651 0.66
  84.0683 C4H8N2+ 1 84.0682 1.55
  84.0808 C5H10N+ 1 84.0808 -0.07
  87.0918 C4H11N2+ 1 87.0917 1.32
  97.076 C5H9N2+ 1 97.076 0.26
  98.0839 C5H10N2+ 1 98.0838 0.51
  99.0917 C5H11N2+ 1 99.0917 0.46
  106.0651 C7H8N+ 1 106.0651 -0.15
  111.0917 C6H11N2+ 1 111.0917 0.5
  113.1074 C6H13N2+ 1 113.1073 0.75
  118.0652 C8H8N+ 1 118.0651 0.46
  139.0868 C7H11N2O+ 1 139.0866 1.44
  146.0602 C9H8NO+ 1 146.06 1.09
  147.091 C9H11N2+ 1 147.0917 -4.45
  149.1074 C9H13N2+ 1 149.1073 0.44
  159.0917 C10H11N2+ 1 159.0917 0.28
  173.0267 C13H3N+ 1 173.026 4.04
  175.0865 C10H11N2O+ 1 175.0866 -0.74
  177.1023 C10H13N2O+ 1 177.1022 0.45
  187.0867 C11H11N2O+ 1 187.0866 0.38
  188.0942 C11H12N2O+ 1 188.0944 -1.03
  204.1496 C12H18N3+ 1 204.1495 0.57
  214.1341 C13H16N3+ 1 214.1339 1.2
  217.121 C12H15N3O+ 1 217.121 0.03
  232.1447 C13H18N3O+ 1 232.1444 0.91
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  56.0494 106093.5 71
  58.0651 93349 62
  70.0652 260018.1 174
  72.0808 128882.4 86
  82.0652 15953 10
  84.0683 7277.9 4
  84.0808 44605.4 29
  87.0918 15989 10
  97.076 194848.7 130
  98.0839 310089.5 207
  99.0917 87299.1 58
  106.0651 23413.2 15
  111.0917 493297.7 330
  113.1074 1490038.4 999
  118.0652 45260.1 30
  139.0868 28336.9 18
  146.0602 8730.6 5
  147.091 7798.3 5
  149.1074 48609.5 32
  159.0917 97265.6 65
  173.0267 5528.7 3
  175.0865 25312.5 16
  177.1023 81792.1 54
  187.0867 126340.7 84
  188.0942 37409.3 25
  204.1496 8386.8 5
  214.1341 7210.6 4
  217.121 31575.1 21
  232.1447 1195244.9 801
//