ACCESSION: MSBNK-UFZ-UF410401
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 HCD
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$SPLASH: splash10-01ot-9600000000-fb0b4ca3e97bcda1fda4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.4
  72.0808 C4H10N+ 1 72.0808 -0.06
  82.0652 C5H8N+ 1 82.0651 1.05
  84.0808 C5H10N+ 1 84.0808 0.8
  87.0916 C4H11N2+ 1 87.0917 -0.89
  97.0761 C5H9N2+ 1 97.076 0.34
  98.0839 C5H10N2+ 1 98.0838 0.37
  99.0917 C5H11N2+ 1 99.0917 0.16
  106.0652 C7H8N+ 1 106.0651 0.74
  111.0917 C6H11N2+ 1 111.0917 0.46
  113.1074 C6H13N2+ 1 113.1073 0.48
  118.0652 C8H8N+ 1 118.0651 0.44
  132.0445 C8H6NO+ 1 132.0444 0.51
  146.0596 C9H8NO+ 1 146.06 -3.23
  149.1073 C9H13N2+ 1 149.1073 -0.23
  159.0918 C10H11N2+ 1 159.0917 1.1
  177.1027 C10H13N2O+ 1 177.1022 2.77
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  70.0651 28144.8 272
  72.0808 29750.4 287
  82.0652 4142.9 40
  84.0808 7101.6 68
  87.0916 1684.5 16
  97.0761 103280.5 999
  98.0839 58438.2 565
  99.0917 8227 79
  106.0652 13694.2 132
  111.0917 54507.9 527
  113.1074 62072 600
  118.0652 8990 86
  132.0445 3228.2 31
  146.0596 2368.2 22
  149.1073 3964.9 38
  159.0918 9517.5 92
  177.1027 4717.7 45
//