ACCESSION: MSBNK-Eawag-EQ00348958
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 40-134
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 1.147 min
MS$FOCUSED_ION: BASE_PEAK 111.02
MS$FOCUSED_ION: PRECURSOR_M/Z 111.02
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$SPLASH: splash10-0006-9000000000-d08059382637aae5f3ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0067 CN2- 1 40.0067 1.05
  41.0033 C2HO- 1 41.0033 0.58
  41.0145 CHN2- 1 41.0145 -0.42
  41.9985 CNO- 1 41.9985 -0.33
  53.0033 C3HO- 1 53.0033 0.15
  54.0112 C3H2O- 1 54.0111 1.36
  55.019 C3H3O- 1 55.0189 1.29
  82.006 C4H2O2- 1 82.006 -0.37
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  40.0067 68297.5 62
  41.0033 355125.2 325
  41.0145 327538.8 300
  41.9985 1089887.2 999
  53.0033 670865.1 614
  54.0112 61676.6 56
  55.019 210582.1 193
  82.006 718142.1 658
//
