ACCESSION: MSBNK-BAFG-CSL23111016178
RECORD_TITLE: N-ethyl-4-menthane-3-carboxamide; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0006-9000000000-527655be2a86abb2910b
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  35.9991 1.4 23
  37.0067 5.6 93
  38.0026 2.9 48
  38.0147 4.4 73
  39.0228 31.5 523
  40.0051 0.7 11
  41.0386 20.7 344
  42.0338 1.5 24
  43.018 2.1 34
  43.0541 1.5 24
  44.0131 60.1 999
  44.0501 0.9 14
  46.0289 2.7 44
  50.0148 1.1 18
  51.0225 3.4 56
  53.0134 1.4 23
  53.038 10.2 169
  54.0337 2.3 38
  55.0174 13.3 221
  55.0539 15.7 260
  56.0499 0.7 11
  65.0378 3.8 63
  66.0466 0.8 13
  67.041 1 16
  67.0537 2.7 44
  69.0331 0.6 9
  70.0652 0.8 13
  72.0444 1 16
  77.0383 7.5 124
  79.0538 4 66
  80.0485 2 33
  81.0337 0.9 14
  81.0698 1.3 21
  82.0648 0.7 11
  91.0532 2.9 48
  93.0574 0.7 11
  94.0646 0.7 11
//