ACCESSION: MSBNK-Eawag-EQ01142204
RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2023.08.10
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11422

CH$NAME: N-Acetylcaprolactam
CH$NAME: 1-acetylazepan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₃NO₂
CH$EXACT_MASS: 155.0946
CH$SMILES: CC(=O)N1CCCCCC1=O
CH$IUPAC: InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3
CH$LINK: CAS 1888-91-1
CH$LINK: CHEBI 182373
CH$LINK: PUBCHEM CID:15904
CH$LINK: INCHIKEY QISSLHPKTCLLDL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15115

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-180
AC$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 4.594 min

MS$FOCUSED_ION: BASE_PEAK 156.1019
MS$FOCUSED_ION: PRECURSOR_M/Z 156.1019
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 3.11.0.1

PK$SPLASH: splash10-03di-0900000000-1c560f6b8621eb589096
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0178 C2H3O+ 1 43.0178 -1.17
  43.0541 C3H7+ 1 43.0542 -1.81
  68.0495 C4H6N+ 1 68.0495 0.17
  69.0699 C5H9+ 1 69.0699 0.75
  71.0855 C5H11+ 1 71.0855 -0.45
  79.0542 C6H7+ 1 79.0542 0.12
  86.0965 C5H12N+ 1 86.0964 0.67
  96.0807 C6H10N+ 1 96.0808 -0.32
  97.0647 C6H9O+ 1 97.0648 -0.49
  114.0912 C6H12NO+ 1 114.0913 -0.8
  156.1019 C8H14NO2+ 1 156.1019 -0.01
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  43.0178 4336386.5 8
  43.0541 501678.9 1
  68.0495 1590245.1 3
  69.0699 9825351 19
  71.0855 1123641.9 2
  79.0542 9976778 20
  86.0965 1349125.6 2
  96.0807 14040092 28
  97.0647 3032121.5 6
  114.0912 492739616 999
  156.1019 1057880.5 2
//