ACCESSION: MSBNK-Athens_Univ-AU262906
RECORD_TITLE: Daminozide; LC-ESI-QTOF; MS2; CE: Ramp 16.6-24.9 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2629

CH$NAME: Daminozide
CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₂N₂O₃
CH$EXACT_MASS: 160.0847922
CH$SMILES: CN(C)NC(=O)CCC(O)=O
CH$IUPAC: InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
CH$LINK: CAS 1596-84-5
CH$LINK: CHEBI 4312
CH$LINK: KEGG C10996
CH$LINK: PUBCHEM CID:15331
CH$LINK: INCHIKEY NOQGZXFMHARMLW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14593
CH$LINK: COMPTOX DTXSID9020370

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 16.6-24.9 eV
AC$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 2.119 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$FOCUSED_ION: BASE_PEAK 161.0911
MS$FOCUSED_ION: PRECURSOR_M/Z 161.0921
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$SPLASH: splash10-0006-1900000000-56b87ebaac9be165ab29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -1.52
  58.0642 C3H8N+ 1 58.0651 -15.89
  59.0595 C2H7N2+ 1 59.0604 -15.63
  61.0752 C2H9N2+ 1 61.076 -12.72
  72.0447 C3H6NO+ 1 72.0444 4.42
  115.0864 C5H11N2O+ 1 115.0866 -1.44
  143.0806 C6H11N2O2+ 1 143.0815 -6.63
  144.0836 C5[13]CH11N2O2+ 1 144.0854 -12.21
  145.0856 C6H11N2O[18]O+ 1 145.0863 -4.49
  161.0911 C6H13N2O3+ 1 161.0921 -6.22
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55.0178 452 9
  58.0642 648 14
  59.0595 896 19
  61.0752 3740 81
  72.0447 804 17
  115.0864 1308 28
  143.0806 45852 999
  144.0836 2924 63
  145.0856 308 6
  161.0911 2608 56
//