MassBank Record: MSBNK-BAFG-CSL23111016173
ACCESSION: MSBNK-BAFG-CSL23111016173
RECORD_TITLE: N-ethyl-4-menthane-3-carboxamide; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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-a2f858a3ba5e90074612
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
35.9993 1.1 11
37.0068 4 41
38.0023 2.1 21
38.0148 4.2 43
39.0227 30 312
41.0384 39.9 415
42.0334 2 20
43.0176 2.1 21
43.0539 7.8 81
44.0131 96 999
46.0284 8 83
46.0651 2.8 29
51.0223 2.1 21
53.013 1.3 13
53.0385 13 135
54.0339 4.8 49
55.0179 29.2 303
55.0539 79 822
56.0487 2.5 26
57.0695 2.7 28
58.0649 1.7 17
65.0382 5.4 56
67.0424 1 10
67.0538 12.4 129
69.0334 2.3 23
69.0693 6.6 68
70.0651 2 20
72.0439 7 72
74.0598 3 31
77.038 11.2 116
79.0536 14.1 146
80.0496 2 20
81.0332 3.7 38
81.069 10.9 113
82.0639 3.2 33
83.0485 3.1 32
83.0849 2.1 21
84.0794 1.5 15
91.0535 10 104
93.0693 2 20
94.0639 3.1 32
95.0484 1.1 11
95.0844 3 31
98.0591 3.9 40
100.0749 4.2 43
105.0696 2.8 29
108.0808 1.4 14
112.075 1 10
122.0959 1.1 11
126.0906 1.1 11
//