ACCESSION: MSBNK-LCSB-LU130204
RECORD_TITLE: N-Ethyl-4-menthane-3-carboxamide; LC-ESI-QFT; MS2; CE: 60; 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 9372
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9371
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 93654206.0625
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: splash10-0230-9320000000-ed6c90f5823162c6f252
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.06
53.0385 C4H5+ 1 53.0386 -1.61
53.9975 C2NO+ 1 53.9974 1.69
55.0542 C4H7+ 1 55.0542 -0.03
56.0495 C3H6N+ 1 56.0495 0.13
57.0699 C4H9+ 1 57.0699 -0.14
58.0651 C3H8N+ 1 58.0651 -0.57
59.049 C3H7O+ 1 59.0491 -2.16
67.0542 C5H7+ 1 67.0542 -0.61
69.0698 C5H9+ 1 69.0699 -0.51
70.0651 C4H8N+ 1 70.0651 -0.19
71.0855 C5H11+ 1 71.0855 -0.44
72.0443 C3H6NO+ 1 72.0444 -0.7
74.06 C3H8NO+ 1 74.06 -0.75
79.0542 C6H7+ 1 79.0542 -0.57
81.0699 C6H9+ 1 81.0699 -0.05
82.065 C5H8N+ 1 82.0651 -0.99
83.0855 C6H11+ 1 83.0855 -0.44
84.0807 C5H10N+ 1 84.0808 -1.28
85.1011 C6H13+ 1 85.1012 -0.63
86.0965 C5H12N+ 1 86.0964 1.2
87.0679 C4H9NO+ 1 87.0679 0.52
88.0757 C4H10NO+ 1 88.0757 0.27
91.0542 C7H7+ 1 91.0542 0.25
93.0699 C7H9+ 1 93.0699 0.13
94.0652 C6H8N+ 1 94.0651 0.58
95.0855 C7H11+ 1 95.0855 -0.3
96.0806 C6H10N+ 1 96.0808 -1.59
97.1012 C7H13+ 1 97.1012 0
98.0599 C5H8NO+ 1 98.06 -1.24
98.0964 C6H12N+ 1 98.0964 0.07
100.0757 C5H10NO+ 1 100.0757 -0.39
100.1119 C6H14N+ 1 100.1121 -1.39
105.0699 C8H9+ 1 105.0699 0.48
107.0855 C8H11+ 1 107.0855 -0.23
108.0808 C7H10N+ 1 108.0808 0.05
109.0647 C7H9O+ 1 109.0648 -0.55
109.1011 C8H13+ 1 109.1012 -0.42
110.0964 C7H12N+ 1 110.0964 -0.28
111.0804 C7H11O+ 1 111.0804 -0.67
112.0753 C6H10NO+ 1 112.0757 -3.05
112.1122 C7H14N+ 1 112.1121 0.76
114.0913 C6H12NO+ 1 114.0913 -0.44
121.1011 C9H13+ 1 121.1012 -0.74
122.0964 C8H12N+ 1 122.0964 0.07
123.0803 C8H11O+ 1 123.0804 -0.97
123.1041 C8H13N+ 1 123.1043 -1.2
123.1168 C9H15+ 1 123.1168 -0.36
124.112 C8H14N+ 1 124.1121 -0.3
125.1325 C9H17+ 1 125.1325 0.13
126.0914 C7H12NO+ 1 126.0913 0.49
126.1277 C8H16N+ 1 126.1277 -0.06
127.0992 C7H13NO+ 1 127.0992 0.21
128.1071 C7H14NO+ 1 128.107 0.53
136.112 C9H14N+ 1 136.1121 -0.64
137.1198 C9H15N+ 1 137.1199 -1.06
137.1325 C10H17+ 1 137.1325 -0.19
138.1276 C9H16N+ 1 138.1277 -1.14
139.1483 C10H19+ 1 139.1481 1.17
140.107 C8H14NO+ 1 140.107 -0.26
140.1433 C9H18N+ 1 140.1434 -0.21
142.1226 C8H16NO+ 1 142.1226 -0.32
147.1165 C11H15+ 1 147.1168 -1.96
149.1325 C11H17+ 1 149.1325 0.05
150.1277 C10H16N+ 1 150.1277 -0.22
152.1433 C10H18N+ 1 152.1434 -0.37
154.1225 C9H16NO+ 1 154.1226 -0.77
156.1385 C9H18NO+ 1 156.1383 1.14
166.1591 C11H20N+ 1 166.159 0.55
168.1381 C10H18NO+ 1 168.1383 -0.91
170.1539 C10H20NO+ 1 170.1539 -0.42
184.1693 C11H22NO+ 1 184.1696 -1.6
194.1903 C13H24N+ 1 194.1903 -0.11
196.1691 C12H22NO+ 1 196.1696 -2.28
210.1848 C13H24NO+ 1 210.1852 -2
212.2008 C13H26NO+ 1 212.2009 -0.42
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
53.0022 99791.3 11
53.0385 92681.6 10
53.9975 18782.2 2
55.0542 3764798 429
56.0495 128872.8 14
57.0699 1437713.2 164
58.0651 294082.5 33
59.049 16109.2 1
67.0542 394170.8 44
69.0698 5148949.5 587
70.0651 33356 3
71.0855 237384.4 27
72.0443 6336226.5 723
74.06 1430313.4 163
79.0542 208746 23
81.0699 1586051.8 181
82.065 24582.9 2
83.0855 7268640 829
84.0807 90641.7 10
85.1011 57776.1 6
86.0965 29368 3
87.0679 59678.9 6
88.0757 42822.1 4
91.0542 88164.3 10
93.0699 582828.4 66
94.0652 28117.7 3
95.0855 901559.4 102
96.0806 15019.3 1
97.1012 3941579.2 449
98.0599 39051.6 4
98.0964 24496.2 2
100.0757 602257.7 68
100.1119 51966.1 5
105.0699 100198 11
107.0855 629888.8 71
108.0808 16285.7 1
109.0647 30655.2 3
109.1011 160532.7 18
110.0964 30520.5 3
111.0804 27979.7 3
112.0753 13229.1 1
112.1122 14049.6 1
114.0913 73109.3 8
121.1011 187501.7 21
122.0964 26538.8 3
123.0803 55640.2 6
123.1041 40085.7 4
123.1168 689353.9 78
124.112 106553.3 12
125.1325 97211.3 11
126.0914 58255.7 6
126.1277 15139.7 1
127.0992 39312.1 4
128.1071 76852.3 8
136.112 27525 3
137.1198 13648.7 1
137.1325 58078.5 6
138.1276 40317.7 4
139.1483 29350.6 3
140.107 49019.8 5
140.1433 55724.3 6
142.1226 191578.9 21
147.1165 16337.3 1
149.1325 146622.3 16
150.1277 64276.5 7
152.1433 230683 26
154.1225 75879 8
156.1385 42856 4
166.1591 17664.3 2
168.1381 137938.6 15
170.1539 7054896.5 805
184.1693 30556.5 3
194.1903 142218.6 16
196.1691 89816.6 10
210.1848 37165.9 4
212.2008 8751556 999
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