ACCESSION: MSBNK-Eawag-EQ01074402
RECORD_TITLE: Benzamide; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10744
CH$NAME: Benzamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H7NO
CH$EXACT_MASS: 121.0527638
CH$SMILES: C1=CC=C(C=C1)C(=O)N
CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
CH$LINK: CAS 55-21-0
CH$LINK: CHEBI 28179
CH$LINK: KEGG C09815
CH$LINK: PUBCHEM CID:2331
CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2241
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-146
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.801 min
MS$FOCUSED_ION: BASE_PEAK 122.0598
MS$FOCUSED_ION: PRECURSOR_M/Z 122.06
MS$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: splash10-00di-1900000000-e946744290c71e52fbbf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.013 CH2NO+ 1 44.0131 -1.05
  79.0542 C6H7+ 1 79.0542 -0.65
  105.0334 C7H5O+ 1 105.0335 -0.84
  122.0599 C7H8NO+ 1 122.06 -1.38
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  44.013 5273913 23
  79.0542 30186164 136
  105.0334 30929560 139
  122.0599 220875920 999
//
