ACCESSION: MSBNK-UFZ-UF410404
RECORD_TITLE: Dimethylaminophenazone; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4104

CH$NAME: Dimethylaminophenazone
CH$NAME: Aminopyrin
CH$NAME: 4-(Dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₇N₃O
CH$EXACT_MASS: 231.1372
CH$SMILES: CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
CH$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$LINK: KEGG D00556
CH$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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.760 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1328
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1444
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 2.2.1

PK$SPLASH: splash10-03dr-1900000000-16e77429b30962ec17d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.51
  72.0808 C4H10N+ 1 72.0808 0.04
  82.0652 C5H8N+ 1 82.0651 1.14
  84.0808 C5H10N+ 1 84.0808 0.08
  87.0917 C4H11N2+ 1 87.0917 0.08
  97.0761 C5H9N2+ 1 97.076 0.58
  98.0839 C5H10N2+ 1 98.0838 0.37
  99.0918 C5H11N2+ 1 99.0917 1.08
  106.0654 C7H8N+ 1 106.0651 2.32
  111.0917 C6H11N2+ 1 111.0917 0.19
  113.1074 C6H13N2+ 1 113.1073 0.34
  118.0654 C8H8N+ 1 118.0651 2.63
  139.0868 C7H11N2O+ 1 139.0866 1.61
  146.0602 C9H8NO+ 1 146.06 1.26
  147.092 C9H11N2+ 1 147.0917 2.01
  149.1075 C9H13N2+ 1 149.1073 1.2
  159.0919 C10H11N2+ 1 159.0917 1.48
  175.0868 C10H11N2O+ 1 175.0866 1.46
  177.1027 C10H13N2O+ 1 177.1022 2.59
  187.0867 C11H11N2O+ 1 187.0866 0.79
  188.0947 C11H12N2O+ 1 188.0944 1.41
  189.1024 C11H13N2O+ 1 189.1022 0.64
  201.1021 C12H13N2O+ 1 201.1022 -0.67
  204.1497 C12H18N3+ 1 204.1495 0.76
  217.1214 C12H15N3O+ 1 217.121 1.88
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  70.0651 18920.4 76
  72.0808 7505 30
  82.0652 1716.4 6
  84.0808 4344.1 17
  87.0917 6797 27
  97.0761 33275.7 134
  98.0839 38257 154
  99.0918 7964.6 32
  106.0654 2021.1 8
  111.0917 151395.1 611
  113.1074 247490.7 999
  118.0654 5983.3 24
  139.0868 27799.4 112
  146.0602 17554.3 70
  147.092 6422.9 25
  149.1075 30708.7 123
  159.0919 46924.1 189
  175.0868 18546.9 74
  177.1027 6246.7 25
  187.0867 152592.6 615
  188.0947 30582.7 123
  189.1024 3265.9 13
  201.1021 3417.7 13
  204.1497 11404 46
  217.1214 8479.7 34
//