ACCESSION: MSBNK-UFZ-UA008001
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 80

CH$NAME: 4-Aminoantipyrine
CH$NAME: 4-Amino-1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₃N₃O
CH$EXACT_MASS: 203.1059
CH$SMILES: Cc1c(c(=O)n(n1C)c2ccccc2)N
CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
CH$LINK: CAS 83-07-8
CH$LINK: CHEBI 59026
CH$LINK: PUBCHEM CID:2151
CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2066
CH$LINK: COMPTOX DTXSID8048860

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.432 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 204.1128
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0

PK$SPLASH: splash10-0k9i-0920000000-ddf9e57abea433d22729
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.44
  83.0604 C4H7N2+ 1 83.0604 0.84
  85.0761 C4H9N2+ 1 85.076 0.81
  94.0652 C6H8N+ 1 94.0651 1.12
  111.0554 C5H7N2O+ 1 111.0553 0.65
  145.0761 C9H9N2+ 1 145.076 0.72
  146.0602 C9H8NO+ 1 146.06 0.84
  158.0602 C10H8NO+ 1 158.06 1.28
  159.0917 C10H11N2+ 1 159.0917 0.46
  173.071 C10H9N2O+ 1 173.0709 0.48
  176.1183 C10H14N3+ 1 176.1182 0.54
  187.0866 C11H11N2O+ 1 187.0866 0.27
  189.0896 C10H11N3O+ 1 189.0897 -0.08
  204.1133 C11H14N3O+ 1 204.1131 0.62
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0495 68014.5 58
  83.0604 49517.9 42
  85.0761 41982.1 36
  94.0652 69553.5 60
  111.0554 70534.1 61
  145.0761 55953.4 48
  146.0602 64895 56
  158.0602 35514.1 30
  159.0917 880682.9 763
  173.071 359783.5 311
  176.1183 32902.5 28
  187.0866 1153061.8 999
  189.0896 133098.5 115
  204.1133 720176.7 623
//