ACCESSION: MSBNK-BAFG-CSL23111016175
RECORD_TITLE: N-ethyl-4-menthane-3-carboxamide; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-052f-9000000000-15bbf7af47d337bcb1ae
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  35.9999 1.3 16
  37.007 4.5 58
  38.0022 2.6 33
  38.0148 4.3 55
  39.0228 31.8 410
  41.0386 31.9 411
  42.0333 2.1 27
  43.018 2.4 30
  43.0539 4.2 54
  44.0131 77.4 999
  44.0497 1 12
  46.0286 5.2 67
  46.0654 1.5 19
  51.0227 2.8 36
  52.0051 1.1 14
  53.0127 0.9 11
  53.0381 12.5 161
  54.0338 3.6 46
  55.0176 21.9 282
  55.0541 35.2 454
  56.0493 1.6 20
  57.0703 1.1 14
  58.0645 1.1 14
  65.0378 5.8 74
  66.0471 1 12
  67.0418 1.1 14
  67.0537 7.1 91
  69.0331 1.8 23
  69.0695 1.8 23
  70.0653 1.3 16
  72.044 2.3 29
  77.038 9.5 122
  79.0538 8.1 104
  80.0487 2.2 28
  81.0324 2.7 34
  81.0695 4 51
  82.0643 2.3 29
  83.0482 1.5 19
  91.0541 6.2 80
  94.0651 1.6 20
  98.0592 1.8 23
  100.0744 0.9 11
  105.0696 0.9 11
  108.0793 0.8 10
//