ACCESSION: MSBNK-Eawag-EQ01061904
RECORD_TITLE: Hexanamide; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-01b9-9600000000-950a1a87a3fefde01780
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0386 C3H5+ 1 41.0386 0.62
  43.0542 C3H7+ 1 43.0542 0.54
  44.0131 CH2NO+ 1 44.0131 1.36
  57.0335 C3H5O+ 1 57.0335 -0.18
  57.0699 C4H9+ 1 57.0699 0.61
  71.0493 C4H7O+ 1 71.0491 2.05
  71.0856 C5H11+ 1 71.0855 0.86
  74.0601 C3H8NO+ 1 74.06 0.76
  86.0601 C4H8NO+ 1 86.06 0.88
  88.0757 C4H10NO+ 1 88.0757 0.64
  99.0804 C6H11O+ 1 99.0804 -0.19
  116.107 C6H14NO+ 1 116.107 0.36
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.0386 18137562 96
  43.0542 46421208 247
  44.0131 7943123.5 42
  57.0335 7948193.5 42
  57.0699 13304764 71
  71.0493 4450975 23
  71.0856 46432068 248
  74.0601 58726256 313
  86.0601 3174032 16
  88.0757 40828948 218
  99.0804 5951118.5 31
  116.107 187026688 999
//