ACCESSION: MSBNK-Eawag-EQ01142209
RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0006-9000000000-a0d3e4206b6ef271cb55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0386 C3H5+ 1 41.0386 -0.59
  42.0339 C2H4N+ 1 42.0338 1.35
  43.0178 C2H3O+ 1 43.0178 -0.2
  43.0543 C3H7+ 1 43.0542 0.67
  44.0131 CH2NO+ 1 44.0131 -0.35
  53.0386 C4H5+ 1 53.0386 0.49
  55.0179 C3H3O+ 1 55.0178 0.29
  55.0542 C4H7+ 1 55.0542 -0.62
  67.0543 C5H7+ 1 67.0542 1.77
  69.07 C5H9+ 1 69.0699 1.41
  77.0386 C6H5+ 1 77.0386 -0.09
  79.0543 C6H7+ 1 79.0542 1.37
  95.0492 C6H7O+ 1 95.0491 0.21
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.0386 2812899.5 103
  42.0339 763005.7 28
  43.0178 16247178 596
  43.0543 1141181.9 41
  44.0131 27199014 999
  53.0386 2267005.2 83
  55.0179 5195142.5 190
  55.0542 11911231 437
  67.0543 1223244.8 44
  69.07 1398090.1 51
  77.0386 1852050.2 68
  79.0543 1579593.4 58
  95.0492 1706965.9 62
//