ACCESSION: MSBNK-LCSB-LU130203
RECORD_TITLE: N-Ethyl-4-menthane-3-carboxamide; LC-ESI-QFT; MS2; CE: 45; 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 9392
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9391
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 90670775.6875
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$SPLASH: splash10-03di-4290000000-b9555c6a98c02c44ae05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.38
  56.0495 C3H6N+ 1 56.0495 -0.42
  57.0699 C4H9+ 1 57.0699 -0.14
  58.0651 C3H8N+ 1 58.0651 -0.44
  67.0542 C5H7+ 1 67.0542 -1.06
  69.0698 C5H9+ 1 69.0699 -0.51
  71.0855 C5H11+ 1 71.0855 -0.97
  72.0443 C3H6NO+ 1 72.0444 -0.8
  74.06 C3H8NO+ 1 74.06 -0.95
  79.0541 C6H7+ 1 79.0542 -1.93
  81.0699 C6H9+ 1 81.0699 0.04
  83.0855 C6H11+ 1 83.0855 -0.53
  85.1013 C6H13+ 1 85.1012 1.07
  93.0699 C7H9+ 1 93.0699 -0.03
  95.0855 C7H11+ 1 95.0855 0.1
  97.1012 C7H13+ 1 97.1012 0.08
  100.0754 C5H10NO+ 1 100.0757 -2.45
  107.0855 C8H11+ 1 107.0855 -0.37
  109.1012 C8H13+ 1 109.1012 0
  121.101 C9H13+ 1 121.1012 -1.43
  123.1168 C9H15+ 1 123.1168 -0.42
  125.1324 C9H17+ 1 125.1325 -0.42
  137.1325 C10H17+ 1 137.1325 0.37
  139.148 C10H19+ 1 139.1481 -0.91
  142.1226 C8H16NO+ 1 142.1226 0
  149.1325 C11H17+ 1 149.1325 0.05
  150.1278 C10H16N+ 1 150.1277 0.39
  152.1431 C10H18N+ 1 152.1434 -2.08
  154.1226 C9H16NO+ 1 154.1226 -0.37
  168.1383 C10H18NO+ 1 168.1383 -0.19
  170.1539 C10H20NO+ 1 170.1539 -0.51
  194.1904 C13H24N+ 1 194.1903 0.52
  196.1696 C12H22NO+ 1 196.1696 0.06
  210.185 C13H24NO+ 1 210.1852 -1.35
  212.2008 C13H26NO+ 1 212.2009 -0.56
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  55.0542 805313.8 23
  56.0495 50611.1 1
  57.0699 1083121.2 31
  58.0651 138842.6 4
  67.0542 97701.2 2
  69.0698 2979006.2 87
  71.0855 152708.2 4
  72.0443 3123885.2 92
  74.06 641522.4 18
  79.0541 41131.2 1
  81.0699 568185.2 16
  83.0855 5148716 151
  85.1013 64433.5 1
  93.0699 264896.8 7
  95.0855 395605.5 11
  97.1012 2049784.1 60
  100.0754 168544.2 4
  107.0855 245587 7
  109.1012 86061.9 2
  121.101 109568.8 3
  123.1168 516034.6 15
  125.1324 246764.2 7
  137.1325 39887.2 1
  139.148 56497.7 1
  142.1226 61374 1
  149.1325 183000.9 5
  150.1278 40897.5 1
  152.1431 68692.9 2
  154.1226 55824.9 1
  168.1383 224897.8 6
  170.1539 6492908.5 191
  194.1904 233319.1 6
  196.1696 234635 6
  210.185 99858.2 2
  212.2008 33841764 999
//