ACCESSION: MSBNK-Eawag-EQ00356306
RECORD_TITLE: Benzoyl hydrazine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0a6r-9400000000-47be70646b2a6dc73061
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.28
  53.0385 C4H5+ 1 53.0386 -1.34
  59.0239 CH3N2O+ 1 59.024 -1.46
  65.0384 C5H5+ 1 65.0386 -1.95
  77.0385 C6H5+ 1 77.0386 -1.25
  79.0541 C6H7+ 1 79.0542 -1.54
  92.0494 C6H6N+ 1 92.0495 -1.28
  95.049 C6H7O+ 1 95.0491 -1.68
  105.0334 C7H5O+ 1 105.0335 -1.25
  105.0444 C6H5N2+ 1 105.0447 -2.8
  119.0601 C7H7N2+ 1 119.0604 -2.14
  137.0706 C7H9N2O+ 1 137.0709 -2.83
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  51.0229 1687708 58
  53.0385 3123958.5 109
  59.0239 14279819 498
  65.0384 3599774.5 125
  77.0385 26630338 930
  79.0541 5954530 208
  92.0494 5836820.5 203
  95.049 18653272 651
  105.0334 28597612 999
  105.0444 10534873 368
  119.0601 2373142.5 82
  137.0706 1732988.6 60
//
