ACCESSION: MSBNK-UFZ-WANA2938213166PH
RECORD_TITLE: Daminozide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 0.541 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 26756536
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$SPLASH: splash10-0006-4900000000-a49eec1b7d0cabba9c7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0176 C3H3O+ 1 55.0178 -4.78
  58.0649 C3H8N+ 1 58.0651 -4.18
  59.0602 C2H7N2+ 1 59.0604 -3.58
  61.0758 C2H9N2+ 1 61.076 -3.41
  70.0286 C3H4NO+ 1 70.0287 -2.38
  72.0443 C3H6NO+ 1 72.0444 -1.69
  72.0807 C4H10N+ 1 72.0808 -1.6
  73.0283 C3H5O2+ 1 73.0284 -1.34
  82.0288 C4H4NO+ 1 82.0287 0.4
  87.0553 C3H7N2O+ 1 87.0553 -0.19
  99.0318 C4H5NO2+ 1 99.0315 2.92
  100.0393 C4H6NO2+ 1 100.0393 -0.08
  100.0633 C4H8N2O+ 1 100.0631 1.54
  101.0233 C4H5O3+ 1 101.0233 -0.17
  101.071 C4H9N2O+ 1 101.0709 0.69
  115.0866 C5H11N2O+ 1 115.0866 -0.06
  141.0657 C6H9N2O2+ 1 141.0659 -1.33
  143.0815 C6H11N2O2+ 1 143.0815 -0.05
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0176 31931 46
  58.0649 33772.6 49
  59.0602 49123.8 71
  61.0758 166306.1 241
  70.0286 4769.6 6
  72.0443 89460.8 129
  72.0807 12245.5 17
  73.0283 34459.6 50
  82.0288 23921.4 34
  87.0553 65202.6 94
  99.0318 6441.8 9
  100.0393 66026.5 95
  100.0633 5880.4 8
  101.0233 66595.6 96
  101.071 21745.4 31
  115.0866 140106.2 203
  141.0657 5540.1 8
  143.0815 688393.8 999
//