ACCESSION: MSBNK-BAFG-CSL23111017620
RECORD_TITLE: Caprolactam; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Caprolactam
CH$COMPOUND_CLASS: Food_additive; Industrial_process
CH$FORMULA: C₆H₁₁NO
CH$EXACT_MASS: 113.0841
CH$SMILES: C1CCC(=O)NCC1
CH$IUPAC: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
CH$LINK: CAS 105-60-2
CH$LINK: INCHIKEY JBKVHLHDHHXQEQ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.197 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 114.0914
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0006-9000000000-1fe6789192e3d78a77f8
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  30.0349 1.8 19
  37.008 3 32
  38.0031 1.2 13
  38.0159 2.3 25
  39.0239 21 228
  41.0394 23.2 252
  42.0346 2.1 22
  43.0183 1.5 16
  43.0548 5.2 56
  44.0141 91.7 999
  51.0234 1.7 18
  53.0391 2.1 22
  54.035 1 10
  55.019 5.6 61
  55.0552 15.8 172
  67.0559 2.2 23
  68.0502 1.9 20
  69.0704 6.3 68
  77.0392 7.9 86
  79.0546 5.7 62
  80.05 1.1 11
  96.0814 2.7 29
  114.0926 4.8 52
//