ACCESSION: MSBNK-Eawag-EA070213
RECORD_TITLE: Aminopyrine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0a4j-9100000000-3c5267564fda210cc134
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.61
  58.0652 C3H8N+ 1 58.0651 0.76
  68.0495 C4H6N+ 1 68.0495 -0.23
  70.0652 C4H8N+ 1 70.0651 0.92
  72.0808 C4H10N+ 1 72.0808 0.89
  77.0386 C6H5+ 1 77.0386 0.56
  79.0543 C6H7+ 1 79.0542 1.18
  82.0652 C5H8N+ 1 82.0651 0.66
  83.0604 C4H7N2+ 1 83.0604 0.43
  84.0444 C4H6NO+ 1 84.0444 0.12
  84.0681 C4H8N2+ 1 84.0682 -1.3
  84.0808 C5H10N+ 1 84.0808 0.53
  96.0682 C5H8N2+ 1 96.0682 -0.1
  97.0761 C5H9N2+ 1 97.076 1.08
  98.0839 C5H10N2+ 1 98.0838 0.61
  104.0495 C7H6N+ 1 104.0495 0.71
  106.0652 C7H8N+ 1 106.0651 0.32
  111.0917 C6H11N2+ 1 111.0917 0.41
  113.1074 C6H13N2+ 1 113.1073 0.49
  118.0652 C8H8N+ 1 118.0651 0.97
  123.0554 C6H7N2O+ 1 123.0553 1.31
  128.0495 C9H6N+ 1 128.0495 -0.04
  130.0652 C9H8N+ 1 130.0651 0.96
  132.0445 C8H6NO+ 1 132.0444 0.53
  132.0807 C9H10N+ 1 132.0808 -0.27
  133.0759 C8H9N2+ 1 133.076 -0.71
  159.0917 C10H11N2+ 1 159.0917 0.1
  199.0866 C12H11N2O+ 1 199.0866 0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  56.0495 231263.8 440
  58.0652 258004.3 491
  68.0495 4736.7 9
  70.0652 128433.8 244
  72.0808 103649.2 197
  77.0386 17016.9 32
  79.0543 6329.5 12
  82.0652 14498.1 27
  83.0604 15731.8 29
  84.0444 2359.2 4
  84.0681 3317.1 6
  84.0808 16056.4 30
  96.0682 3190.6 6
  97.0761 524671.3 999
  98.0839 27452.9 52
  104.0495 5665.2 10
  106.0652 65168.8 124
  111.0917 46060 87
  113.1074 5481.4 10
  118.0652 11308.4 21
  123.0554 8632.6 16
  128.0495 4932.3 9
  130.0652 3077.9 5
  132.0445 7587.2 14
  132.0807 5309.6 10
  133.0759 2638.8 5
  159.0917 6460.8 12
  199.0866 4145 7
//