ACCESSION: MSBNK-Eawag-EQ01061901
RECORD_TITLE: Hexanamide; LC-ESI-QFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-014i-0900000000-f11341611c9cfa579095
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.107 C6H14NO+ 1 116.107 -0.3
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  116.107 776266368 999
//
