ACCESSION: MSBNK-Eawag-EA070212
RECORD_TITLE: Aminopyrine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-052b-9100000000-307762c9c387df2fcbf4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.79
  58.0652 C3H8N+ 1 58.0651 0.76
  68.0495 C4H6N+ 1 68.0495 0.95
  70.0652 C4H8N+ 1 70.0651 1.06
  72.0808 C4H10N+ 1 72.0808 1.03
  77.0387 C6H5+ 1 77.0386 1.34
  79.0544 C6H7+ 1 79.0542 2.7
  82.0652 C5H8N+ 1 82.0651 0.91
  83.0604 C4H7N2+ 1 83.0604 0.55
  84.0444 C4H6NO+ 1 84.0444 -0.24
  84.0679 C4H8N2+ 1 84.0682 -3.33
  84.0809 C5H10N+ 1 84.0808 1.12
  87.0916 C4H11N2+ 1 87.0917 -0.86
  96.0687 C5H8N2+ 1 96.0682 5
  97.0761 C5H9N2+ 1 97.076 1.08
  98.0839 C5H10N2+ 1 98.0838 0.61
  99.0918 C5H11N2+ 1 99.0917 1.26
  104.0495 C7H6N+ 1 104.0495 -0.15
  106.0652 C7H8N+ 1 106.0651 0.7
  111.0918 C6H11N2+ 1 111.0917 0.86
  113.1074 C6H13N2+ 1 113.1073 0.58
  118.0652 C8H8N+ 1 118.0651 0.54
  123.0553 C6H7N2O+ 1 123.0553 0.09
  128.0498 C9H6N+ 1 128.0495 2.53
  130.0649 C9H8N+ 1 130.0651 -1.43
  132.0444 C8H6NO+ 1 132.0444 -0.23
  132.0806 C9H10N+ 1 132.0808 -1.03
  133.076 C8H9N2+ 1 133.076 -0.34
  146.0602 C9H8NO+ 1 146.06 1.09
  149.1076 C9H13N2+ 1 149.1073 1.51
  159.0916 C10H11N2+ 1 159.0917 -0.41
  187.0872 C11H11N2O+ 1 187.0866 3.21
  199.0871 C12H11N2O+ 1 199.0866 2.51
  216.1131 C12H14N3O+ 1 216.1131 -0.27
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  56.0495 215708.5 409
  58.0652 277509.3 526
  68.0495 5412.6 10
  70.0652 147075.9 279
  72.0808 151689.6 287
  77.0387 8325.3 15
  79.0544 2790.8 5
  82.0652 22233.2 42
  83.0604 13277.5 25
  84.0444 4186.5 7
  84.0679 4397.2 8
  84.0809 27058 51
  87.0916 5013.3 9
  96.0687 2929.7 5
  97.0761 526504 999
  98.0839 102475.6 194
  99.0918 10685.8 20
  104.0495 3296.7 6
  106.0652 83533.3 158
  111.0918 99205.7 188
  113.1074 35794 67
  118.0652 29684.9 56
  123.0553 6006 11
  128.0498 3909.8 7
  130.0649 3310.4 6
  132.0444 11970.9 22
  132.0806 4498.2 8
  133.076 5818.8 11
  146.0602 3257.6 6
  149.1076 6393.8 12
  159.0916 7969.4 15
  187.0872 2524.2 4
  199.0871 3419.8 6
  216.1131 7972.1 15
//