ACCESSION: MSBNK-BAFG-CSL23111016170
RECORD_TITLE: N-ethyl-4-menthane-3-carboxamide; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-052f-9000000000-69c7a3948883123f2531
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  37.0069 3 26
  38.0021 2.4 21
  38.0149 2.6 22
  39.0227 21.5 188
  41.0385 37.2 326
  42.0336 2 17
  43.0183 2.2 19
  43.0539 10.8 94
  44.0131 101.9 893
  46.028 8.9 78
  46.065 4.9 42
  53.0122 1.2 10
  53.0383 9.8 85
  54.0331 2.9 25
  55.0181 23.7 207
  55.0539 113.9 999
  56.0489 2.3 20
  57.0693 6.6 57
  58.0646 3.6 31
  65.0382 3.2 28
  67.0538 13.3 116
  69.0331 1.8 15
  69.0694 19.2 168
  70.0645 1.6 14
  72.0439 17.6 154
  74.0594 6.9 60
  77.0383 9.3 81
  79.0535 16.7 146
  80.0493 2.2 19
  81.0333 4.1 35
  81.0691 19.8 173
  82.0647 3.9 34
  83.0479 4.5 39
  83.0847 11.3 99
  84.0803 2.3 20
  91.0535 12.4 108
  93.0686 5 43
  94.0645 2.4 21
  95.0486 1.2 10
  95.0847 6.8 59
  97.1 6 52
  98.0594 7.1 62
  100.0748 10.3 90
  105.0691 4.6 40
  107.0848 3 26
  108.0801 2.1 18
  112.0746 1.7 14
  122.0956 1.5 13
  126.0913 2.9 25
  170.1525 2.5 21
//