ACCESSION: MSBNK-Eawag-EQ00356309
RECORD_TITLE: Benzoyl hydrazine; LC-ESI-QFT; MS2; CE: 180%; 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 3563
CH$NAME: Benzoyl hydrazine
CH$NAME: benzohydrazide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H8N2O
CH$EXACT_MASS: 136.0636629
CH$SMILES: C1=CC=C(C=C1)C(=O)NN
CH$IUPAC: InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)
CH$LINK: CAS 613-94-5
CH$LINK: CHEBI 38454
CH$LINK: PUBCHEM CID:11955
CH$LINK: INCHIKEY WARCRYXKINZHGQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11461
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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-161
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.099 min
MS$FOCUSED_ION: BASE_PEAK 137.0706
MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709
MS$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: splash10-0udi-9000000000-7682b614e47b95257e76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0149 C4H2+ 1 50.0151 -3.49
  51.0228 C4H3+ 1 51.0229 -1.58
  53.0385 C4H5+ 1 53.0386 -1.56
  59.0239 CH3N2O+ 1 59.024 -2.23
  65.0385 C5H5+ 1 65.0386 -0.89
  77.0385 C6H5+ 1 77.0386 -1.25
  95.049 C6H7O+ 1 95.0491 -1.84
  105.0446 C6H5N2+ 1 105.0447 -1.49
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  50.0149 1554899.9 33
  51.0228 46601752 999
  53.0385 2288005.5 49
  59.0239 790866.4 16
  65.0385 2729847.5 58
  77.0385 17399706 372
  95.049 12454232 266
  105.0446 6286511.5 134
//
