ACCESSION: MSBNK-Eawag-EQ01142207
RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-06r6-9100000000-8a9cc5c84c9a271db384
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0386 C3H5+ 1 41.0386 -0.22
  42.0338 C2H4N+ 1 42.0338 -1.74
  43.0178 C2H3O+ 1 43.0178 -0.64
  43.0542 C3H7+ 1 43.0542 -0.31
  44.0131 CH2NO+ 1 44.0131 -0.61
  53.0387 C4H5+ 1 53.0386 2.07
  54.0338 C3H4N+ 1 54.0338 0.01
  55.0178 C3H3O+ 1 55.0178 -0.05
  55.0542 C4H7+ 1 55.0542 -0.28
  60.0444 C2H6NO+ 1 60.0444 0.81
  67.0542 C5H7+ 1 67.0542 -0.05
  68.0496 C4H6N+ 1 68.0495 1.18
  69.0699 C5H9+ 1 69.0699 0.08
  70.0651 C4H8N+ 1 70.0651 -0.15
  71.0492 C4H7O+ 1 71.0491 1.07
  71.0858 C5H11+ 1 71.0855 3.63
  72.0809 C4H10N+ 1 72.0808 1.03
  77.0387 C6H5+ 1 77.0386 0.99
  79.0542 C6H7+ 1 79.0542 -0.27
  81.0573 C5H7N+ 1 81.0573 -0.47
  86.0965 C5H12N+ 1 86.0964 0.67
  95.0496 C6H7O+ 1 95.0491 4.54
  96.0807 C6H10N+ 1 96.0808 -0.64
  97.0649 C6H9O+ 1 97.0648 1.56
  114.0913 C6H12NO+ 1 114.0913 -0.34
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  41.0386 10656254 351
  42.0338 1276713.8 42
  43.0178 13337507 440
  43.0542 6957262 229
  44.0131 26005760 858
  53.0387 1074381.6 35
  54.0338 512702.8 16
  55.0178 9731146 321
  55.0542 21094026 696
  60.0444 655795.4 21
  67.0542 4641661 153
  68.0496 3559131 117
  69.0699 24245908 800
  70.0651 1529084.4 50
  71.0492 1439316 47
  71.0858 1024214.6 33
  72.0809 2728883 90
  77.0387 2375540.5 78
  79.0542 23175736 765
  81.0573 1112690.8 36
  86.0965 1848697.5 61
  95.0496 1612851.8 53
  96.0807 10715827 353
  97.0649 2478760.5 81
  114.0913 30263868 999
//