ACCESSION: MSBNK-Eawag-EQ01061903
RECORD_TITLE: Hexanamide; LC-ESI-QFT; MS2; CE: 45%; 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 10619
CH$NAME: Hexanamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H13NO
CH$EXACT_MASS: 115.099714
CH$SMILES: CCCCCC(=O)N
CH$IUPAC: InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)
CH$LINK: CAS 628-02-4
CH$LINK: CHEBI 142683
CH$LINK: PUBCHEM CID:12332
CH$LINK: INCHIKEY ALBYIUDWACNRRB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11827
AC$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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-139
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 4.340 min
MS$FOCUSED_ION: BASE_PEAK 116.1069
MS$FOCUSED_ION: PRECURSOR_M/Z 116.107
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$SPLASH: splash10-014i-3900000000-0e4fee5b802e3ec24b9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0386 C3H5+ 1 41.0386 0.62
  43.0543 C3H7+ 1 43.0542 0.71
  57.0699 C4H9+ 1 57.0699 1.07
  71.0855 C5H11+ 1 71.0855 0.32
  74.0601 C3H8NO+ 1 74.06 0.65
  88.0757 C4H10NO+ 1 88.0757 0.47
  99.0805 C6H11O+ 1 99.0804 0.27
  116.107 C6H14NO+ 1 116.107 0.03
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  41.0386 6549166 17
  43.0543 19055980 49
  57.0699 5785380 15
  71.0855 36069188 94
  74.0601 46775140 122
  88.0757 30694758 80
  99.0805 7911569.5 20
  116.107 381452800 999
//
