ACCESSION: MSBNK-LCSB-LU130205
RECORD_TITLE: N-Ethyl-4-menthane-3-carboxamide; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1302
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9351
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9349
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: N-Ethyl-4-menthane-3-carboxamide
CH$NAME: N-Ethyl-p-menthane-3-carboxamide
CH$NAME: N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H25NO
CH$EXACT_MASS: 211.1936
CH$SMILES: CCNC(=O)C1CC(C)CCC1C(C)C
CH$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: PUBCHEM
CID:62907
CH$LINK: INCHIKEY
VUNOFAIHSALQQH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
56632
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.986 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 212.2009
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 82463000.09375
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-060r-9100000000-1acf08ac7d3b7c8ce610
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.13
53.0386 C4H5+ 1 53.0386 0.26
53.9975 C2NO+ 1 53.9974 0.35
54.0339 C3H4N+ 1 54.0338 1.25
55.0179 C3H3O+ 1 55.0178 0.4
55.0542 C4H7+ 1 55.0542 0.18
56.0495 C3H6N+ 1 56.0495 0.06
57.0699 C4H9+ 1 57.0699 0.19
58.0651 C3H8N+ 1 58.0651 -0.31
59.049 C3H7O+ 1 59.0491 -1.77
65.0385 C5H5+ 1 65.0386 -0.68
67.0542 C5H7+ 1 67.0542 -0.38
69.0698 C5H9+ 1 69.0699 -0.4
70.065 C4H8N+ 1 70.0651 -2.04
71.0855 C5H11+ 1 71.0855 -0.44
72.0443 C3H6NO+ 1 72.0444 -0.59
74.06 C3H8NO+ 1 74.06 -0.64
79.0542 C6H7+ 1 79.0542 -0.28
81.0699 C6H9+ 1 81.0699 0.13
82.0651 C5H8N+ 1 82.0651 0.21
83.0855 C6H11+ 1 83.0855 -0.35
84.0807 C5H10N+ 1 84.0808 -0.38
86.0963 C5H12N+ 1 86.0964 -1.46
87.0678 C4H9NO+ 1 87.0679 -1.06
88.0758 C4H10NO+ 1 88.0757 1.74
91.0543 C7H7+ 1 91.0542 0.5
93.0699 C7H9+ 1 93.0699 0.21
94.0651 C6H8N+ 1 94.0651 -0.55
95.0491 C6H7O+ 1 95.0491 -0.53
95.0855 C7H11+ 1 95.0855 -0.22
96.0808 C6H10N+ 1 96.0808 0.48
97.1012 C7H13+ 1 97.1012 0.16
98.06 C5H8NO+ 1 98.06 -0.39
98.0965 C6H12N+ 1 98.0964 1
100.0757 C5H10NO+ 1 100.0757 -0.24
105.07 C8H9+ 1 105.0699 1.07
107.0855 C8H11+ 1 107.0855 -0.09
108.0807 C7H10N+ 1 108.0808 -0.51
109.0647 C7H9O+ 1 109.0648 -0.62
109.1013 C8H13+ 1 109.1012 0.7
110.0963 C7H12N+ 1 110.0964 -1.05
111.0807 C7H11O+ 1 111.0804 2.56
112.0757 C6H10NO+ 1 112.0757 0.29
112.1121 C7H14N+ 1 112.1121 0.21
114.0914 C6H12NO+ 1 114.0913 0.23
121.1012 C9H13+ 1 121.1012 0.14
122.0964 C8H12N+ 1 122.0964 0.01
123.0804 C8H11O+ 1 123.0804 -0.1
123.1043 C8H13N+ 1 123.1043 0.04
123.1167 C9H15+ 1 123.1168 -0.85
124.1119 C8H14N+ 1 124.1121 -1.35
126.0913 C7H12NO+ 1 126.0913 -0.66
126.1279 C8H16N+ 1 126.1277 1.51
127.0993 C7H13NO+ 1 127.0992 0.81
128.1068 C7H14NO+ 1 128.107 -1.14
136.1119 C9H14N+ 1 136.1121 -1.42
137.12 C9H15N+ 1 137.1199 0.39
137.1325 C10H17+ 1 137.1325 0.48
138.1277 C9H16N+ 1 138.1277 0.08
140.1068 C8H14NO+ 1 140.107 -1.24
140.1432 C9H18N+ 1 140.1434 -1.41
142.1226 C8H16NO+ 1 142.1226 0
149.1321 C11H17+ 1 149.1325 -2.4
150.1279 C10H16N+ 1 150.1277 1
152.1433 C10H18N+ 1 152.1434 -0.37
154.1226 C9H16NO+ 1 154.1226 -0.07
156.1384 C9H18NO+ 1 156.1383 0.55
168.1384 C10H18NO+ 1 168.1383 0.45
170.1539 C10H20NO+ 1 170.1539 -0.15
194.1903 C13H24N+ 1 194.1903 0.05
196.1695 C12H22NO+ 1 196.1696 -0.49
212.2008 C13H26NO+ 1 212.2009 -0.49
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
53.0022 164955.9 26
53.0386 158823.4 25
53.9975 38401.3 6
54.0339 27679.9 4
55.0179 404823.6 65
55.0542 6207758.5 999
56.0495 135356.7 21
57.0699 989430.1 159
58.0651 263515.9 42
59.049 14209.3 2
65.0385 28171 4
67.0542 570007.3 91
69.0698 3954450.2 636
70.065 14732.4 2
71.0855 141067 22
72.0443 4047661.2 651
74.06 1305426.4 210
79.0542 487059 78
81.0699 1789862.5 288
82.0651 101778.7 16
83.0855 3972176.8 639
84.0807 207261.6 33
86.0963 33051.1 5
87.0678 73974.1 11
88.0758 15546.9 2
91.0543 210041.1 33
93.0699 518629 83
94.0651 47979.2 7
95.0491 99110.7 15
95.0855 822714.5 132
96.0808 63883.1 10
97.1012 2644287.5 425
98.06 129275.7 20
98.0965 51648.1 8
100.0757 867672.8 139
105.07 135090.7 21
107.0855 634610.6 102
108.0807 27627.4 4
109.0647 69726.5 11
109.1013 127764 20
110.0963 57626.9 9
111.0807 12283.2 1
112.0757 46119.8 7
112.1121 16610 2
114.0914 39866.9 6
121.1012 98298.3 15
122.0964 56861.5 9
123.0804 34876.1 5
123.1043 43675.8 7
123.1167 252858.4 40
124.1119 94287.3 15
126.0913 195974.4 31
126.1279 21930.7 3
127.0993 32979.5 5
128.1068 41485.6 6
136.1119 28494.3 4
137.12 15239.9 2
137.1325 48226.9 7
138.1277 21019.5 3
140.1068 62755.1 10
140.1432 29394.9 4
142.1226 147069.8 23
149.1321 22482.5 3
150.1279 67160.6 10
152.1433 145319.2 23
154.1226 45438.8 7
156.1384 17134.3 2
168.1384 52011.9 8
170.1539 2279231 366
194.1903 35254.4 5
196.1695 19231.5 3
212.2008 847775.9 136
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