ACCESSION: MSBNK-Eawag-EQ01142208
RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0006-9000000000-1c40b1ee535dfbbcd0b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0386 C3H5+ 1 41.0386 -0.03
  42.0338 C2H4N+ 1 42.0338 -1.1
  43.0178 C2H3O+ 1 43.0178 -0.29
  43.0542 C3H7+ 1 43.0542 -0.93
  44.0131 CH2NO+ 1 44.0131 -0.18
  53.0385 C4H5+ 1 53.0386 -2.03
  54.0339 C3H4N+ 1 54.0338 1.77
  55.0178 C3H3O+ 1 55.0178 -0.05
  55.0542 C4H7+ 1 55.0542 0.07
  56.0495 C3H6N+ 1 56.0495 1.2
  67.0541 C5H7+ 1 67.0542 -1.87
  68.0495 C4H6N+ 1 68.0495 0.51
  69.0699 C5H9+ 1 69.0699 0.19
  70.0653 C4H8N+ 1 70.0651 2.14
  77.0386 C6H5+ 1 77.0386 0.8
  79.0543 C6H7+ 1 79.0542 0.41
  95.0493 C6H7O+ 1 95.0491 1.89
  96.0805 C6H10N+ 1 96.0808 -2.78
  114.0912 C6H12NO+ 1 114.0913 -1.34
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.0386 11484991 351
  42.0338 1054368.1 32
  43.0178 17066934 522
  43.0542 3809315.8 116
  44.0131 32615958 999
  53.0385 2326061.2 71
  54.0339 535914.3 16
  55.0178 8310305.5 254
  55.0542 19726078 604
  56.0495 570970 17
  67.0541 2256284.8 69
  68.0495 1855136.8 56
  69.0699 8661207 265
  70.0653 731361.5 22
  77.0386 2745451 84
  79.0543 7580678.5 232
  95.0493 1689266.2 51
  96.0805 2078673.1 63
  114.0912 2752187.2 84
//