ACCESSION: MSBNK-LCSB-LU130206
RECORD_TITLE: N-Ethyl-4-menthane-3-carboxamide; LC-ESI-QFT; MS2; CE: 90; 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 9354
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9353
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 84686079.60938
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: splash10-0a4i-9100000000-2c33f8b169314a4809eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.35
53.0386 C4H5+ 1 53.0386 -0.03
53.9975 C2NO+ 1 53.9974 0.35
54.0338 C3H4N+ 1 54.0338 -0.51
55.0179 C3H3O+ 1 55.0178 0.4
55.0542 C4H7+ 1 55.0542 0.11
56.0495 C3H6N+ 1 56.0495 -0.28
57.0699 C4H9+ 1 57.0699 0.12
58.0651 C3H8N+ 1 58.0651 -0.18
65.0386 C5H5+ 1 65.0386 -0.21
67.0542 C5H7+ 1 67.0542 -0.38
69.0699 C5H9+ 1 69.0699 -0.29
70.0651 C4H8N+ 1 70.0651 0.13
71.0855 C5H11+ 1 71.0855 -0.87
72.0443 C3H6NO+ 1 72.0444 -0.59
74.06 C3H8NO+ 1 74.06 -0.75
79.0542 C6H7+ 1 79.0542 -0.38
81.0699 C6H9+ 1 81.0699 0.04
82.0652 C5H8N+ 1 82.0651 0.59
83.0855 C6H11+ 1 83.0855 -0.26
84.0808 C5H10N+ 1 84.0808 -0.1
86.0964 C5H12N+ 1 86.0964 -0.75
87.068 C4H9NO+ 1 87.0679 1.04
91.0542 C7H7+ 1 91.0542 -0.08
93.0699 C7H9+ 1 93.0699 0.46
94.0651 C6H8N+ 1 94.0651 -0.47
95.0491 C6H7O+ 1 95.0491 0.03
95.0855 C7H11+ 1 95.0855 0.02
96.0807 C6H10N+ 1 96.0808 -0.71
97.1012 C7H13+ 1 97.1012 0.16
98.06 C5H8NO+ 1 98.06 -0.39
98.0964 C6H12N+ 1 98.0964 0.23
100.0757 C5H10NO+ 1 100.0757 -0.16
105.07 C8H9+ 1 105.0699 0.7
107.0855 C8H11+ 1 107.0855 -0.23
108.0806 C7H10N+ 1 108.0808 -2.07
109.0648 C7H9O+ 1 109.0648 -0.13
109.1012 C8H13+ 1 109.1012 0.21
110.0964 C7H12N+ 1 110.0964 -0.49
112.0757 C6H10NO+ 1 112.0757 -0.19
114.0914 C6H12NO+ 1 114.0913 0.36
121.1011 C9H13+ 1 121.1012 -0.93
122.0963 C8H12N+ 1 122.0964 -1.24
123.0804 C8H11O+ 1 123.0804 -0.72
123.1041 C8H13N+ 1 123.1043 -0.89
123.1169 C9H15+ 1 123.1168 0.45
124.112 C8H14N+ 1 124.1121 -0.42
126.0913 C7H12NO+ 1 126.0913 -0.18
126.1275 C8H16N+ 1 126.1277 -1.51
128.107 C7H14NO+ 1 128.107 0.41
136.1121 C9H14N+ 1 136.1121 -0.08
140.107 C8H14NO+ 1 140.107 -0.26
142.123 C8H16NO+ 1 142.1226 2.26
150.1276 C10H16N+ 1 150.1277 -0.52
152.1434 C10H18N+ 1 152.1434 0.13
154.1224 C9H16NO+ 1 154.1226 -1.46
168.1382 C10H18NO+ 1 168.1383 -0.46
170.1538 C10H20NO+ 1 170.1539 -0.78
212.2012 C13H26NO+ 1 212.2009 1.67
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
53.0022 273382.4 34
53.0386 275838.6 35
53.9975 50373.4 6
54.0338 55768.5 7
55.0179 929124.6 117
55.0542 7869850.5 999
56.0495 155746.6 19
57.0699 754960.1 95
58.0651 246601.9 31
65.0386 68680.5 8
67.0542 765479.7 97
69.0699 2613672.8 331
70.0651 66299.2 8
71.0855 38726 4
72.0443 2246230.8 285
74.06 851065.7 108
79.0542 815349.9 103
81.0699 1775628 225
82.0652 153768 19
83.0855 1828873.8 232
84.0808 171360.5 21
86.0964 19550.9 2
87.068 72231.2 9
91.0542 452491.7 57
93.0699 371220.4 47
94.0651 57200 7
95.0491 176560.9 22
95.0855 619398.6 78
96.0807 44282.4 5
97.1012 1145546.9 145
98.06 263963.4 33
98.0964 49830.7 6
100.0757 767744.9 97
105.07 206872.3 26
107.0855 401081.1 50
108.0806 72434.8 9
109.0648 64079 8
109.1012 57449.4 7
110.0964 76949.2 9
112.0757 69056.4 8
114.0914 46056.1 5
121.1011 26343.5 3
122.0963 63555.7 8
123.0804 14871.1 1
123.1041 60962.1 7
123.1169 74183.3 9
124.112 83871.1 10
126.0913 175399.4 22
126.1275 20318.9 2
128.107 22707.3 2
136.1121 59212.1 7
140.107 49339.9 6
142.123 68461.1 8
150.1276 39033.3 4
152.1434 45792.7 5
154.1224 27201.9 3
168.1382 17582.5 2
170.1538 427607.5 54
212.2012 64009.7 8
//
