ACCESSION: MSBNK-Eawag-EQ00356305
RECORD_TITLE: Benzoyl hydrazine; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0a4i-9600000000-e78e838477e78ba946cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.01
  53.0385 C4H5+ 1 53.0386 -0.77
  59.0239 CH3N2O+ 1 59.024 -1.65
  65.0384 C5H5+ 1 65.0386 -3.36
  77.0385 C6H5+ 1 77.0386 -1.35
  79.0541 C6H7+ 1 79.0542 -1.25
  92.0494 C6H6N+ 1 92.0495 -1.36
  95.049 C6H7O+ 1 95.0491 -1.92
  105.0333 C7H5O+ 1 105.0335 -1.9
  105.0443 C6H5N2+ 1 105.0447 -3.82
  119.0601 C7H7N2+ 1 119.0604 -2.01
  137.0707 C7H9N2O+ 1 137.0709 -1.82
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  51.0229 393152.2 14
  53.0385 1396381.2 51
  59.0239 19803366 727
  65.0384 1261405.1 46
  77.0385 12991618 477
  79.0541 6125608.5 224
  92.0494 5736829.5 210
  95.049 9382670 344
  105.0333 27203106 999
  105.0443 5456229 200
  119.0601 3785163.8 139
  137.0707 6796340 249
//
