ACCESSION: MSBNK-Eawag-EA070210
RECORD_TITLE: Aminopyrine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 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$SPLASH: splash10-03dj-9700000000-ac217c24c44682808465
PK$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
  70.0652 C4H8N+ 1 70.0651 1.06
  72.0808 C4H10N+ 1 72.0808 0.89
  82.0652 C5H8N+ 1 82.0651 1.15
  83.0605 C4H7N2+ 1 83.0604 1.27
  84.0682 C4H8N2+ 1 84.0682 0
  84.0808 C5H10N+ 1 84.0808 0.76
  87.0916 C4H11N2+ 1 87.0917 -0.51
  96.0682 C5H8N2+ 1 96.0682 -0.1
  97.0761 C5H9N2+ 1 97.076 1.08
  98.0839 C5H10N2+ 1 98.0838 0.82
  99.0917 C5H11N2+ 1 99.0917 0.56
  106.0652 C7H8N+ 1 106.0651 0.89
  111.0918 C6H11N2+ 1 111.0917 0.86
  113.1074 C6H13N2+ 1 113.1073 0.93
  118.0652 C8H8N+ 1 118.0651 0.8
  123.0553 C6H7N2O+ 1 123.0553 -0.08
  132.0446 C8H6NO+ 1 132.0444 1.51
  133.0759 C8H9N2+ 1 133.076 -0.94
  146.0602 C9H8NO+ 1 146.06 0.96
  149.1073 C9H13N2+ 1 149.1073 -0.3
  159.0918 C10H11N2+ 1 159.0917 0.85
  177.1023 C10H13N2O+ 1 177.1022 0.57
  187.0865 C11H11N2O+ 1 187.0866 -0.53
  188.0948 C11H12N2O+ 1 188.0944 2.21
  202.0977 C11H12N3O+ 1 202.0975 1.2
  214.1339 C13H16N3+ 1 214.1339 0.26
  216.1132 C12H14N3O+ 1 216.1131 0.52
  217.1216 C12H15N3O+ 1 217.121 2.93
  232.1443 C13H18N3O+ 1 232.1444 -0.47
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  56.0495 145491.8 193
  58.0652 180307.7 240
  70.0652 221006.7 294
  72.0808 195208.5 260
  82.0652 29606.3 39
  83.0605 5170.5 6
  84.0682 6114.7 8
  84.0808 48824.5 65
  87.0916 12000 15
  96.0682 4809.4 6
  97.0761 431670.1 575
  98.0839 361513.6 481
  99.0917 74332 99
  106.0652 56496.2 75
  111.0918 400745.5 533
  113.1074 749804.2 999
  118.0652 43677.2 58
  123.0553 3399.6 4
  132.0446 14630.5 19
  133.0759 7180.2 9
  146.0602 9923.3 13
  149.1073 25124.7 33
  159.0918 46369.6 61
  177.1023 59176.6 78
  187.0865 20958.4 27
  188.0948 10554 14
  202.0977 5094.8 6
  214.1339 3042.2 4
  216.1132 9960.1 13
  217.1216 15320.2 20
  232.1443 42725.5 56
//