ACCESSION: MSBNK-BAFG-CSL23111016179
RECORD_TITLE: N-ethyl-4-menthane-3-carboxamide; LC-ESI-QTOF; MS2; 30 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$NAME: N-ethyl-4-menthane-3-carboxamide
CH$COMPOUND_CLASS: Food_additive; Personal_care_product
CH$FORMULA: C₁₃H₂₅NO
CH$EXACT_MASS: 211.1936
CH$SMILES: CCNC(=O)C1CC(CCC1C(C)C)C
CH$IUPAC: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15)
CH$LINK: CAS 39711-79-0
CH$LINK: INCHIKEY VUNOFAIHSALQQH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 11.775 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 212.2009
MS$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$SPLASH: splash10-03k9-9470000000-6ad691bedd6f07e745b8
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  41.0383 17.6 19
  43.0541 14.4 15
  44.0131 91.6 101
  46.065 17.6 19
  55.0542 114.5 126
  57.0697 38.4 42
  67.0541 9.4 10
  69.0697 132.2 145
  72.0443 155.2 171
  74.0596 38.6 42
  79.0535 10 11
  81.0694 45.3 49
  83.0852 207.6 228
  93.07 21.2 23
  95.0849 29.7 32
  97.1009 124.2 136
  100.0753 20.2 22
  107.085 21 23
  123.1158 31.5 34
  142.122 9.4 10
  152.1429 11.6 12
  170.1538 386.9 426
  194.1895 10.8 11
  212.201 906 999
//