ACCESSION: MSBNK-Eawag-EQ00348906
RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3489
CH$NAME: Maleic hydrazide
CH$NAME: 1,2-dihydropyridazine-3,6-dione
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H4N2O2
CH$EXACT_MASS: 112.0272774
CH$SMILES: C1=CC(=O)NNC1=O
CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)
CH$LINK: CAS 123-33-1
CH$LINK: CHEBI 81771
CH$LINK: KEGG C18474
CH$LINK: PUBCHEM CID:21954
CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20632
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 40-136
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.136 min
MS$FOCUSED_ION: BASE_PEAK 113.0342
MS$FOCUSED_ION: PRECURSOR_M/Z 113.0346
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-03di-7900000000-0c4111c80e6aba23a533
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0182 C2H2N+ 1 40.0182 -0.59
  42.0337 C2H4N+ 1 42.0338 -2.8
  53.0021 C3HO+ 1 53.0022 -1.26
  55.0178 C3H3O+ 1 55.0178 -1.33
  57.0446 C2H5N2+ 1 57.0447 -1.5
  67.029 C3H3N2+ 1 67.0291 -1.53
  68.013 C3H2NO+ 1 68.0131 -1.51
  69.0082 C2HN2O+ 1 69.0083 -1.53
  82.0048 C4H2O2+ 1 82.0049 -1.93
  84.0205 C4H4O2+ 1 84.0206 -1.18
  85.0395 C3H5N2O+ 1 85.0396 -1.35
  95.0239 C4H3N2O+ 1 95.024 -1.3
  113.0343 C4H5N2O2+ 1 113.0346 -1.99
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  40.0182 1168384.9 29
  42.0337 546617.8 13
  53.0021 4281500 109
  55.0178 1929335.1 49
  57.0446 3063801 78
  67.029 8802328 225
  68.013 2117698.8 54
  69.0082 920690.1 23
  82.0048 603818.5 15
  84.0205 1702762.2 43
  85.0395 5870759 150
  95.0239 1761338.4 45
  113.0343 39006432 999
//
