ACCESSION: MSBNK-UFZ-WANA293825AF82PH
RECORD_TITLE: Daminozide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0c03-9300000000-1af850892175eab1cc7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0336 C3H4N+ 1 54.0338 -4.6
  55.0176 C3H3O+ 1 55.0178 -4.64
  58.0649 C3H8N+ 1 58.0651 -3.65
  59.0601 C2H7N2+ 1 59.0604 -3.9
  61.0758 C2H9N2+ 1 61.076 -3.47
  72.0443 C3H6NO+ 1 72.0444 -1.48
  72.0807 C4H10N+ 1 72.0808 -0.86
  73.0283 C3H5O2+ 1 73.0284 -2.08
  82.0287 C4H4NO+ 1 82.0287 -0.9
  87.0553 C3H7N2O+ 1 87.0553 -0.19
  100.0394 C4H6NO2+ 1 100.0393 0.69
  100.0633 C4H8N2O+ 1 100.0631 1.39
  101.0233 C4H5O3+ 1 101.0233 -0.25
  101.071 C4H9N2O+ 1 101.0709 0.62
  115.0866 C5H11N2O+ 1 115.0866 -0.13
  143.0814 C6H11N2O2+ 1 143.0815 -0.58
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  54.0336 6080.7 125
  55.0176 23432.3 482
  58.0649 12987.2 267
  59.0601 39457.4 811
  61.0758 48564.6 999
  72.0443 35076.7 721
  72.0807 8180.1 168
  73.0283 16358 336
  82.0287 8968.5 184
  87.0553 30340.9 624
  100.0394 14133.7 290
  100.0633 6156.8 126
  101.0233 10830.9 222
  101.071 6235 128
  115.0866 24144.9 496
  143.0814 39200.2 806
//