ACCESSION: MSBNK-Eawag-EQ01061905
RECORD_TITLE: Hexanamide; 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 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 75 % (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$SPLASH: splash10-00r6-9200000000-e19d65abc3024705503e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0386 C3H5+ 1 41.0386 0.9
  43.0543 C3H7+ 1 43.0542 0.62
  44.0131 CH2NO+ 1 44.0131 0.84
  46.0287 CH4NO+ 1 46.0287 -0.66
  55.0543 C4H7+ 1 55.0542 1.92
  57.0335 C3H5O+ 1 57.0335 1.02
  57.0699 C4H9+ 1 57.0699 1.07
  59.0367 C2H5NO+ 1 59.0366 2.05
  59.049 C3H7O+ 1 59.0491 -1.81
  60.0444 C2H6NO+ 1 60.0444 0.37
  71.0493 C4H7O+ 1 71.0491 1.83
  71.0856 C5H11+ 1 71.0855 0.75
  74.0601 C3H8NO+ 1 74.06 0.96
  81.07 C6H9+ 1 81.0699 1.58
  86.06 C4H8NO+ 1 86.06 -0.01
  88.0758 C4H10NO+ 1 88.0757 0.9
  99.0802 C6H11O+ 1 99.0804 -1.96
  116.1071 C6H14NO+ 1 116.107 0.68
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  41.0386 26284652 439
  43.0543 56008584 937
  44.0131 9919283 165
  46.0287 1022768.6 17
  55.0543 3152439.5 52
  57.0335 12608828 211
  57.0699 15045908 251
  59.0367 1528068.5 25
  59.049 686951.1 11
  60.0444 1947924.5 32
  71.0493 5590073.5 93
  71.0856 29301336 490
  74.0601 43240892 723
  81.07 1892984.1 31
  86.06 1735329.8 29
  88.0758 28967178 484
  99.0802 2564480.5 42
  116.1071 59695092 999
//
