ACCESSION: MSBNK-UFZ-WANA293813D9F1PH
RECORD_TITLE: Daminozide; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 0.549 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 22632454
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$SPLASH: splash10-0006-0900000000-155370866128757935a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0176 C3H3O+ 1 55.0178 -3.52
  58.0649 C3H8N+ 1 58.0651 -3.5
  61.0758 C2H9N2+ 1 61.076 -3.31
  72.0443 C3H6NO+ 1 72.0444 -1.78
  73.0285 C3H5O2+ 1 73.0284 1.08
  82.0288 C4H4NO+ 1 82.0287 1.1
  87.0553 C3H7N2O+ 1 87.0553 0.59
  100.0393 C4H6NO2+ 1 100.0393 0.36
  101.0234 C4H5O3+ 1 101.0233 0.48
  101.0709 C4H9N2O+ 1 101.0709 -0.09
  115.0866 C5H11N2O+ 1 115.0866 0.39
  143.0815 C6H11N2O2+ 1 143.0815 0.04
  161.0921 C6H13N2O3+ 1 161.0921 0.27
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0176 2843.2 5
  58.0649 4437.8 7
  61.0758 46480.6 83
  72.0443 6719 12
  73.0285 2722.3 4
  82.0288 2187.3 3
  87.0553 3143.9 5
  100.0393 14103.3 25
  101.0234 17154.4 30
  101.0709 4181.2 7
  115.0866 24207.1 43
  143.0815 557169.9 999
  161.0921 25587.1 45
//