ACCESSION: MSBNK-UFZ-WANA2938155BE0PH
RECORD_TITLE: Daminozide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0006-1900000000-e078a6f0d4d9c78c33bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0176 C3H3O+ 1 55.0178 -4.08
  58.0649 C3H8N+ 1 58.0651 -4.55
  59.0602 C2H7N2+ 1 59.0604 -3.55
  61.0758 C2H9N2+ 1 61.076 -3.43
  72.0443 C3H6NO+ 1 72.0444 -1.47
  73.0283 C3H5O2+ 1 73.0284 -0.8
  82.0288 C4H4NO+ 1 82.0287 0.73
  87.0553 C3H7N2O+ 1 87.0553 -0.2
  100.0393 C4H6NO2+ 1 100.0393 0.21
  101.0234 C4H5O3+ 1 101.0233 0.55
  101.071 C4H9N2O+ 1 101.0709 0.44
  115.0866 C5H11N2O+ 1 115.0866 0.19
  143.0815 C6H11N2O2+ 1 143.0815 0.04
  161.0921 C6H13N2O3+ 1 161.0921 -0.01
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0176 4093.1 14
  58.0649 4159.3 14
  59.0602 4253.4 15
  61.0758 33461 120
  72.0443 12788.3 45
  73.0283 4767.1 17
  82.0288 4271.8 15
  87.0553 6944.7 24
  100.0393 14523.8 52
  101.0234 14470.6 52
  101.071 4075.2 14
  115.0866 24676.8 88
  143.0815 277856.2 999
  161.0921 3600.9 12
//