ACCESSION: MSBNK-BAFG-CSL23111016181
RECORD_TITLE: N-ethyl-4-menthane-3-carboxamide; 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$NAME: N-ethyl-4-menthane-3-carboxamide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0ac3-9100000000-d9767b4f3caad5079d10
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  37.0072 2 10
  38.0147 1.9 10
  39.0226 15.2 82
  41.0385 34.4 186
  43.054 19.1 103
  44.0131 127.3 691
  46.0285 12.7 68
  46.0649 10.6 57
  53.0384 4 21
  55.0187 10.8 58
  55.0541 184 999
  56.049 4.9 26
  57.0696 21.5 116
  58.0649 6.7 36
  67.0539 14.5 78
  69.0695 72.8 395
  71.0849 2.7 14
  72.0442 77 418
  74.0595 25.4 137
  77.0373 5.7 30
  79.0538 17.4 94
  81.0328 2.2 11
  81.0695 44.8 243
  82.0647 3.6 19
  83.0495 3.7 20
  83.085 72.7 394
  84.0798 6 32
  87.0673 2 10
  91.0536 11.9 64
  93.0691 13.4 72
  95.0846 20.1 109
  97.1006 52.9 287
  98.059 6 32
  100.0752 27.1 147
  105.0687 6.1 33
  107.0849 17.3 93
  108.0799 2.7 14
  109.1 3.8 20
  110.0957 2.8 15
  112.0747 2.4 13
  121.1001 2.7 14
  123.1154 7.7 41
  124.1114 4.3 23
  126.0902 8.7 47
  136.1115 2.4 13
  140.1069 3 16
  142.1218 4.6 24
  150.1272 2.2 11
  152.1419 4.9 26
  154.1216 2.3 12
  168.1371 2.5 13
  170.153 65 352
  212.1999 33.8 183
//