MassBank MassBank Search Contents Download

MassBank Record: MSBNK-LCSB-LU130202

N-Ethyl-4-menthane-3-carboxamide; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU130202
RECORD_TITLE: N-Ethyl-4-menthane-3-carboxamide; LC-ESI-QFT; MS2; CE: 30; 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 9394
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9392
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 96105363.6875
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$SPLASH: splash10-03di-0090000000-a154e20478780c2b424d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.21
  69.0698 C5H9+ 1 69.0699 -0.73
  72.0443 C3H6NO+ 1 72.0444 -1.02
  74.0601 C3H8NO+ 1 74.06 0.28
  81.0698 C6H9+ 1 81.0699 -1.09
  83.0855 C6H11+ 1 83.0855 0.02
  95.0855 C7H11+ 1 95.0855 -0.14
  97.1012 C7H13+ 1 97.1012 0.4
  125.1326 C9H17+ 1 125.1325 0.62
  168.1384 C10H18NO+ 1 168.1383 0.81
  170.1539 C10H20NO+ 1 170.1539 0.03
  194.1915 C13H24N+ 1 194.1903 6.18
  196.17 C12H22NO+ 1 196.1696 2
  212.2008 C13H26NO+ 1 212.2009 -0.49
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0699 207136.8 3
  69.0698 367497.8 5
  72.0443 401076.4 6
  74.0601 78805.8 1
  81.0698 66806.3 1
  83.0855 816188.4 12
  95.0855 74973.2 1
  97.1012 281867.2 4
  125.1326 121459.6 1
  168.1384 82814.6 1
  170.1539 1402887.4 21
  194.1915 80046.9 1
  196.17 159710.5 2
  212.2008 64294100 999
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo