ACCESSION: MSBNK-UFZ-WANA293811C9CFPH
RECORD_TITLE: Daminozide; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0006-0900000000-e35dc71bc7b447f8271a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.63
  59.0601 C2H7N2+ 1 59.0604 -4.32
  61.0758 C2H9N2+ 1 61.076 -3.62
  72.0443 C3H6NO+ 1 72.0444 -1.36
  73.0283 C3H5O2+ 1 73.0284 -1.33
  82.0287 C4H4NO+ 1 82.0287 -0.39
  87.0553 C3H7N2O+ 1 87.0553 0.15
  100.0393 C4H6NO2+ 1 100.0393 0.13
  101.0233 C4H5O3+ 1 101.0233 0.18
  101.0709 C4H9N2O+ 1 101.0709 0.06
  115.0866 C5H11N2O+ 1 115.0866 -0.01
  143.0815 C6H11N2O2+ 1 143.0815 -0.17
  161.0921 C6H13N2O3+ 1 161.0921 -0.11
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  58.0649 2871 1
  59.0601 2702.6 1
  61.0758 216217.7 81
  72.0443 13036.2 4
  73.0283 7774.1 2
  82.0287 3547 1
  87.0553 3256.7 1
  100.0393 28688.9 10
  101.0233 62573 23
  101.0709 5958.8 2
  115.0866 50159.5 18
  143.0815 2654592.2 999
  161.0921 331255.8 124
//