ACCESSION: MSBNK-BAFG-CSL23111016172
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$SPLASH: splash10-075c-9210000000-597f7766500b629a3065
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  37.0066 2.1 16
  38.0022 1.5 11
  38.0146 1.3 9
  39.0227 13.8 105
  41.0384 27.1 206
  42.033 1.4 10
  43.0175 1.5 11
  43.0539 14.2 108
  44.0131 99.4 758
  46.0286 9.3 70
  46.065 8.8 67
  53.0379 4.3 32
  54.033 1.4 10
  55.018 9.8 74
  55.0539 131 999
  56.0488 3.6 27
  57.0694 17.3 131
  58.0646 5 38
  65.0376 1.4 10
  67.0535 11.6 88
  69.0694 57.4 437
  71.0848 2.1 16
  72.0441 61.6 469
  74.0593 18.2 138
  77.0379 5.6 42
  79.0535 14.4 109
  81.0337 2.7 20
  81.0692 30.9 235
  82.0641 3.4 25
  83.0487 3.8 28
  83.0851 63.6 485
  84.0797 3 22
  87.0673 1.6 12
  91.0533 7.8 59
  93.0698 11.5 87
  94.0639 1.7 12
  95.0846 14.5 110
  97.1005 42.2 321
  98.0592 5.5 41
  100.0747 17.9 136
  105.0687 5.1 38
  107.0848 12.2 93
  108.0793 2.3 17
  109.1007 2.6 19
  110.0959 1.4 10
  112.0747 1.9 14
  121.099 2.5 19
  122.0944 2.1 16
  123.1154 9.3 70
  124.1119 2 15
  126.0901 5.3 40
  136.1111 1.4 10
  140.1068 1.7 12
  142.1214 3.1 23
  150.1265 2.1 16
  152.1424 4.2 32
  154.1225 1.8 13
  168.1373 2.6 19
  170.1533 81.7 623
  194.1888 2.1 16
  212.2004 126.2 962
//