ACCESSION: MSBNK-Eawag-EQ01074405
RECORD_TITLE: Benzamide; LC-ESI-QFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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: splash10-0a6u-9600000000-b527a82c2e1d5b8bfe7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.013 CH2NO+ 1 44.0131 -1.22
  53.0385 C4H5+ 1 53.0386 -2.01
  59.0489 C3H7O+ 1 59.0491 -3.47
  77.0385 C6H5+ 1 77.0386 -0.52
  79.0542 C6H7+ 1 79.0542 -0.75
  95.0491 C6H7O+ 1 95.0491 -0.73
  104.0493 C7H6N+ 1 104.0495 -1.85
  105.0334 C7H5O+ 1 105.0335 -0.76
  122.0599 C7H8NO+ 1 122.06 -0.82
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  44.013 29483308 543
  53.0385 1154841.4 21
  59.0489 1088571.6 20
  77.0385 3766053.8 69
  79.0542 35509436 654
  95.0491 11068983 204
  104.0493 765282.3 14
  105.0334 54171316 999
  122.0599 8421433 155
//
