ACCESSION: MSBNK-UFZ-WANA293803B085PH
RECORD_TITLE: Daminozide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Daminozide
CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₂N₂O₃
CH$EXACT_MASS: 160.084792244
CH$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 1861-26-3
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min

MS$FOCUSED_ION: BASE_PEAK 161.0927
MS$FOCUSED_ION: PRECURSOR_M/Z 161.0921
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 32486900
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 3.11.2

PK$SPLASH: splash10-03dl-0900000000-5e4f991d87a370494023
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0758 C2H9N2+ 1 61.076 -3.3
  100.0398 C4H6NO2+ 1 100.0393 4.86
  101.0234 C4H5O3+ 1 101.0233 0.95
  115.0868 C5H11N2O+ 1 115.0866 1.66
  143.0817 C6H11N2O2+ 1 143.0815 1.26
  161.0923 C6H13N2O3+ 1 161.0921 1.32
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  61.0758 243848 79
  100.0398 4233.8 1
  101.0234 23307.9 7
  115.0868 11719 3
  143.0817 2768859 898
  161.0923 3077507 999
//