ACCESSION: MSBNK-Eawag-EA070204
RECORD_TITLE: Aminopyrine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-03dj-9700000000-3ef4e69c38623bfd699f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.44
  58.0652 C3H8N+ 1 58.0651 0.42
  68.0497 C4H6N+ 1 68.0495 3.15
  70.0652 C4H8N+ 1 70.0651 1.06
  72.0808 C4H10N+ 1 72.0808 1.03
  82.0652 C5H8N+ 1 82.0651 0.91
  84.0681 C4H8N2+ 1 84.0682 -1.19
  84.0808 C5H10N+ 1 84.0808 0.53
  87.0917 C4H11N2+ 1 87.0917 -0.28
  97.0761 C5H9N2+ 1 97.076 0.78
  98.0839 C5H10N2+ 1 98.0838 0.72
  99.0917 C5H11N2+ 1 99.0917 0.66
  106.0652 C7H8N+ 1 106.0651 0.51
  111.0918 C6H11N2+ 1 111.0917 0.86
  113.1074 C6H13N2+ 1 113.1073 0.84
  118.0652 C8H8N+ 1 118.0651 0.21
  132.0444 C8H6NO+ 1 132.0444 0
  133.0759 C8H9N2+ 1 133.076 -0.71
  149.1073 C9H13N2+ 1 149.1073 -0.43
  159.0919 C10H11N2+ 1 159.0917 1.42
  175.0863 C10H11N2O+ 1 175.0866 -1.65
  177.1022 C10H13N2O+ 1 177.1022 -0.45
  187.0861 C11H11N2O+ 1 187.0866 -2.62
  188.0945 C11H12N2O+ 1 188.0944 0.35
  216.113 C12H14N3O+ 1 216.1131 -0.59
  217.1215 C12H15N3O+ 1 217.121 2.52
  232.1438 C13H18N3O+ 1 232.1444 -2.75
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.0495 171240.1 201
  58.0652 240532.3 282
  68.0497 5581.6 6
  70.0652 289339.1 340
  72.0808 238890.5 280
  82.0652 44796.8 52
  84.0681 8510.3 10
  84.0808 69518.7 81
  87.0917 14834.8 17
  97.0761 529383.4 622
  98.0839 395617.1 465
  99.0917 90799 106
  106.0652 63458.1 74
  111.0918 483594.2 568
  113.1074 849385.3 999
  118.0652 48825.4 57
  132.0444 20008.4 23
  133.0759 10973 12
  149.1073 32502.1 38
  159.0919 60198.5 70
  175.0863 11288.8 13
  177.1022 83394 98
  187.0861 21632.6 25
  188.0945 12521 14
  216.113 9998.4 11
  217.1215 23316.8 27
  232.1438 59285.4 69
//