ACCESSION: MSBNK-UFZ-WANA2938237762PH
RECORD_TITLE: Daminozide; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-01vo-9800000000-f95cc06cc114be164d7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0336 C3H4N+ 1 54.0338 -4.67
  55.0176 C3H3O+ 1 55.0178 -4.85
  58.065 C3H8N+ 1 58.0651 -2.99
  59.0602 C2H7N2+ 1 59.0604 -3.64
  61.0758 C2H9N2+ 1 61.076 -3.16
  70.0284 C3H4NO+ 1 70.0287 -4.88
  72.0443 C3H6NO+ 1 72.0444 -1.38
  72.0807 C4H10N+ 1 72.0808 -1.07
  73.0283 C3H5O2+ 1 73.0284 -1.13
  82.0287 C4H4NO+ 1 82.0287 -0.72
  87.0553 C3H7N2O+ 1 87.0553 0.07
  99.0314 C4H5NO2+ 1 99.0315 -1
  100.0393 C4H6NO2+ 1 100.0393 0.15
  100.063 C4H8N2O+ 1 100.0631 -1.58
  101.0233 C4H5O3+ 1 101.0233 -0.02
  101.0709 C4H9N2O+ 1 101.0709 0.09
  115.0866 C5H11N2O+ 1 115.0866 0.27
  141.0659 C6H9N2O2+ 1 141.0659 0.08
  143.0815 C6H11N2O2+ 1 143.0815 0.06
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  54.0336 7981.8 44
  55.0176 24091.6 135
  58.065 22441.6 126
  59.0602 46807.9 262
  61.0758 91072.9 511
  70.0284 2799.4 15
  72.0443 65322.9 367
  72.0807 11876.8 66
  73.0283 23773.9 133
  82.0287 15863.8 89
  87.0553 51134.6 287
  99.0314 6073.6 34
  100.0393 32368.3 181
  100.063 7850.9 44
  101.0233 28037.7 157
  101.0709 12199.7 68
  115.0866 68429.9 384
  141.0659 3146 17
  143.0815 177801 999
//