ACCESSION: MSBNK-Eawag-EQ00348908
RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-1003-9000000000-efdc44292bd6a46e8f8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0181 C2H2N+ 1 40.0182 -1.45
  42.0338 C2H4N+ 1 42.0338 -0.53
  43.029 CH3N2+ 1 43.0291 -0.75
  53.0021 C3HO+ 1 53.0022 -0.83
  53.0134 C2HN2+ 1 53.0134 -0.52
  54.0099 C3H2O+ 1 54.01 -1.47
  55.0178 C3H3O+ 1 55.0178 -0.63
  57.0447 C2H5N2+ 1 57.0447 -1.3
  59.0241 CH3N2O+ 1 59.024 2.68
  67.029 C3H3N2+ 1 67.0291 -1.3
  68.013 C3H2NO+ 1 68.0131 -1.28
  69.0082 C2HN2O+ 1 69.0083 -2.63
  84.0205 C4H4O2+ 1 84.0206 -0.72
  85.0396 C3H5N2O+ 1 85.0396 -0.9
  113.0344 C4H5N2O2+ 1 113.0346 -1.05
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  40.0181 3729921.8 830
  42.0338 475834.2 105
  43.029 407671.8 90
  53.0021 4484965.5 999
  53.0134 306297.7 68
  54.0099 1386728.6 308
  55.0178 3011348.5 670
  57.0447 1172857 261
  59.0241 236714.3 52
  67.029 3346194.2 745
  68.013 1236953.6 275
  69.0082 712586.7 158
  84.0205 317538.3 70
  85.0396 1078721.5 240
  113.0344 1172264.8 261
//
