ACCESSION: MSBNK-Eawag-EQ00356302
RECORD_TITLE: Benzoyl hydrazine; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-000i-1900000000-95c47d23e6a4e29b3e4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0239 CH3N2O+ 1 59.024 -1.39
  79.0541 C6H7+ 1 79.0542 -2.02
  105.0333 C7H5O+ 1 105.0335 -1.76
  119.0602 C7H7N2+ 1 119.0604 -1.62
  137.0707 C7H9N2O+ 1 137.0709 -2.05
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  59.0239 23879548 107
  79.0541 3976233.2 17
  105.0333 10609324 47
  119.0602 2598129.5 11
  137.0707 222638176 999
//
