ACCESSION: MSBNK-Eawag-EA070205
RECORD_TITLE: Aminopyrine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-06r2-9300000000-762e3df6382a5e2052a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.08
  58.0652 C3H8N+ 1 58.0651 0.42
  70.0652 C4H8N+ 1 70.0651 0.92
  72.0808 C4H10N+ 1 72.0808 0.75
  82.0652 C5H8N+ 1 82.0651 1.27
  83.0606 C4H7N2+ 1 83.0604 3.19
  84.068 C4H8N2+ 1 84.0682 -1.9
  84.0808 C5H10N+ 1 84.0808 0.65
  87.0915 C4H11N2+ 1 87.0917 -1.66
  96.0687 C5H8N2+ 1 96.0682 4.79
  97.0761 C5H9N2+ 1 97.076 0.78
  98.0839 C5H10N2+ 1 98.0838 0.51
  99.0917 C5H11N2+ 1 99.0917 -0.05
  106.0652 C7H8N+ 1 106.0651 0.89
  111.0917 C6H11N2+ 1 111.0917 0.5
  113.1074 C6H13N2+ 1 113.1073 0.49
  118.0651 C8H8N+ 1 118.0651 -0.56
  123.0549 C6H7N2O+ 1 123.0553 -3
  132.0446 C8H6NO+ 1 132.0444 1.29
  133.0759 C8H9N2+ 1 133.076 -1.09
  146.0601 C9H8NO+ 1 146.06 0.55
  149.1075 C9H13N2+ 1 149.1073 1.17
  159.0918 C10H11N2+ 1 159.0917 0.66
  177.1027 C10H13N2O+ 1 177.1022 2.43
  187.0858 C11H11N2O+ 1 187.0866 -4.27
  202.0985 C11H12N3O+ 1 202.0975 4.86
  216.1126 C12H14N3O+ 1 216.1131 -2.58
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.0495 246856.1 358
  58.0652 331487.9 480
  70.0652 228221.4 331
  72.0808 243563.9 353
  82.0652 42196 61
  83.0606 11299 16
  84.068 10217.2 14
  84.0808 52775.4 76
  87.0915 9027 13
  96.0687 6452.9 9
  97.0761 688584.8 999
  98.0839 279776.5 405
  99.0917 46108 66
  106.0652 97278.6 141
  111.0917 280619.7 407
  113.1074 240435.6 348
  118.0651 47348.4 68
  123.0549 7061.8 10
  132.0446 22194.9 32
  133.0759 6948.8 10
  146.0601 6836.4 9
  149.1075 20038.1 29
  159.0918 40933.8 59
  177.1027 21008.5 30
  187.0858 6775.2 9
  202.0985 5589.4 8
  216.1126 8235.4 11
//