ACCESSION: MSBNK-Eawag-EQ01142205
RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-03di-2900000000-3946ee957a6b717cfc8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0386 C3H5+ 1 41.0386 0.34
  43.0178 C2H3O+ 1 43.0178 -0.55
  43.0542 C3H7+ 1 43.0542 0.31
  44.013 CH2NO+ 1 44.0131 -0.96
  46.0288 CH4NO+ 1 46.0287 1.9
  55.0179 C3H3O+ 1 55.0178 0.43
  55.0543 C4H7+ 1 55.0542 2.15
  67.054 C5H7+ 1 67.0542 -2.67
  68.0494 C4H6N+ 1 68.0495 -0.84
  69.0699 C5H9+ 1 69.0699 -0.03
  70.0652 C4H8N+ 1 70.0651 0.5
  71.0491 C4H7O+ 1 71.0491 0.1
  71.0856 C5H11+ 1 71.0855 0.84
  72.0807 C4H10N+ 1 72.0808 -0.87
  79.0542 C6H7+ 1 79.0542 -0.07
  86.0965 C5H12N+ 1 86.0964 0.31
  96.0807 C6H10N+ 1 96.0808 -0.32
  97.0648 C6H9O+ 1 97.0648 -0.33
  114.0912 C6H12NO+ 1 114.0913 -0.87
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.0386 1757246.8 5
  43.0178 6544078 19
  43.0542 2291537.5 7
  44.013 4706034 14
  46.0288 791199 2
  55.0179 2024135.9 6
  55.0543 3214168.2 9
  67.054 1994070.9 6
  68.0494 2159603.2 6
  69.0699 23422254 71
  70.0652 729847.1 2
  71.0491 1170950.1 3
  71.0856 2337446 7
  72.0807 1955316.9 5
  79.0542 24077088 73
  86.0965 2081448 6
  96.0807 19709108 60
  97.0648 6410572 19
  114.0912 326976640 999
//