ACCESSION: MSBNK-Athens_Univ-AU277601
RECORD_TITLE: Dimethylaminophenazone; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2776

CH$NAME: Dimethylaminophenazone
CH$NAME: Aminopyrine
CH$NAME: 4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₇N₃O
CH$EXACT_MASS: 231.1371622
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.881 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 232.1444
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1444
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0090000000-53f3259373fb692fbee3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.1065 C6H13N2+ 1 113.1073 -7.2
  139.0854 C7H11N2O+ 1 139.0866 -8.28
  149.1058 C9H13N2+ 1 149.1073 -10.03
  159.09 C10H11N2+ 1 159.0917 -10.72
  175.085 C10H11N2O+ 1 175.0866 -8.99
  177.1007 C10H13N2O+ 1 177.1022 -8.55
  187.0852 C11H11N2O+ 1 187.0866 -7.22
  188.0919 C11H12N2O+ 1 188.0944 -13.31
  231.1356 C13H17N3O+ 1 231.1366 -4.29
  232.1442 C13H18N3O+ 1 232.1444 -0.88
  233.1468 C12[13]CH18N3O+ 1 233.1483 -6.72
  234.1493 C11[13]C2H18N3O+ 1 234.1517 -10.13
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  113.1065 23344 9
  139.0854 49652 20
  149.1058 26424 10
  159.09 37896 15
  175.085 13096 5
  177.1007 24212 9
  187.0852 84464 34
  188.0919 29764 12
  231.1356 29532 12
  232.1442 2434780 999
  233.1468 382488 156
  234.1493 25152 10
//