ACCESSION: MSBNK-Eawag-EA070206
RECORD_TITLE: Aminopyrine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0592-9100000000-b9c175ecf48888c0267a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.79
  58.0652 C3H8N+ 1 58.0651 0.94
  68.0494 C4H6N+ 1 68.0495 -0.67
  70.0652 C4H8N+ 1 70.0651 1.49
  72.0809 C4H10N+ 1 72.0808 1.45
  77.0385 C6H5+ 1 77.0386 -0.86
  82.0653 C5H8N+ 1 82.0651 1.51
  83.0605 C4H7N2+ 1 83.0604 1.75
  84.0683 C4H8N2+ 1 84.0682 1.67
  84.0808 C5H10N+ 1 84.0808 0.76
  96.0684 C5H8N2+ 1 96.0682 2.4
  97.0761 C5H9N2+ 1 97.076 1.19
  98.0839 C5H10N2+ 1 98.0838 0.61
  99.0917 C5H11N2+ 1 99.0917 0.56
  106.0652 C7H8N+ 1 106.0651 0.89
  111.0918 C6H11N2+ 1 111.0917 1.13
  113.1074 C6H13N2+ 1 113.1073 0.49
  118.0653 C8H8N+ 1 118.0651 1.39
  123.0552 C6H7N2O+ 1 123.0553 -0.89
  132.0448 C8H6NO+ 1 132.0444 3.33
  133.0761 C8H9N2+ 1 133.076 0.87
  149.1075 C9H13N2+ 1 149.1073 1.04
  159.0918 C10H11N2+ 1 159.0917 1.04
  199.0865 C12H11N2O+ 1 199.0866 -0.2
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  56.0495 272688.2 381
  58.0652 362826.2 507
  68.0494 5756.7 8
  70.0652 217111.6 303
  72.0809 198924.7 278
  77.0385 8009.2 11
  82.0653 30462.9 42
  83.0605 19864.5 27
  84.0683 6642.2 9
  84.0808 33367.5 46
  96.0684 9005.3 12
  97.0761 713784.1 999
  98.0839 114080.3 159
  99.0917 11703.5 16
  106.0652 99905.5 139
  111.0918 156698.9 219
  113.1074 40546.9 56
  118.0653 34409.5 48
  123.0552 8094.6 11
  132.0448 15574.4 21
  133.0761 8680.8 12
  149.1075 13424.1 18
  159.0918 18311.1 25
  199.0865 6418.2 8
//