ACCESSION: MSBNK-Eawag-EQ00348907
RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-02t9-9200000000-9dc69cc5a9a84dfda914
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0181 C2H2N+ 1 40.0182 -1.64
  42.0337 C2H4N+ 1 42.0338 -3.08
  53.0021 C3HO+ 1 53.0022 -1.26
  54.01 C3H2O+ 1 54.01 -1.19
  55.0178 C3H3O+ 1 55.0178 -1.05
  57.0447 C2H5N2+ 1 57.0447 -1.24
  59.0239 CH3N2O+ 1 59.024 -1.58
  67.029 C3H3N2+ 1 67.0291 -1.64
  68.013 C3H2NO+ 1 68.0131 -1.73
  69.0083 C2HN2O+ 1 69.0083 -0.64
  82.0048 C4H2O2+ 1 82.0049 -1.84
  84.0204 C4H4O2+ 1 84.0206 -2.18
  85.0395 C3H5N2O+ 1 85.0396 -1.44
  95.0239 C4H3N2O+ 1 95.024 -0.74
  113.0343 C4H5N2O2+ 1 113.0346 -1.86
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  40.0181 3229944.8 384
  42.0337 642566.7 76
  53.0021 4907228.5 584
  54.01 982946.2 116
  55.0178 3025516.8 360
  57.0447 2437612.2 290
  59.0239 516851.8 61
  67.029 8393155 999
  68.013 2033859.9 242
  69.0083 1162384.1 138
  82.0048 698801.1 83
  84.0204 1032640.7 122
  85.0395 3091721 367
  95.0239 630363.7 75
  113.0343 7851252 934
//
