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MassBank Record: MSBNK-LCSB-LU068305

N-Dodecanoyl-N-methylglycine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU068305
RECORD_TITLE: N-Dodecanoyl-N-methylglycine; 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 683
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10277
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10275
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: N-Dodecanoyl-N-methylglycine
CH$NAME: N-Lauroylsarcosine
CH$NAME: 2-[dodecanoyl(methyl)amino]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H29NO3
CH$EXACT_MASS: 271.2147
CH$SMILES: CCCCCCCCCCCC(=O)N(C)CC(O)=O
CH$IUPAC: InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)
CH$LINK: CAS 97-78-9
CH$LINK: PUBCHEM CID:7348
CH$LINK: INCHIKEY BACYUWVYYTXETD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7071

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 19.710 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 272.222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10744765.75
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$SPLASH: splash10-0a4i-9100000000-efa04959842bd66eb4df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.17
  53.0386 C4H5+ 1 53.0386 1.37
  53.9975 C2NO+ 1 53.9974 0.86
  55.0543 C4H7+ 1 55.0542 1.21
  57.0699 C4H9+ 1 57.0699 1.01
  58.0651 C3H8N+ 1 58.0651 0.02
  65.0386 C5H5+ 1 65.0386 -0.14
  67.0543 C5H7+ 1 67.0542 0.78
  69.0698 C5H9+ 1 69.0699 -0.66
  71.0856 C5H11+ 1 71.0855 0.49
  72.0807 C4H10N+ 1 72.0808 -0.78
  79.0542 C6H7+ 1 79.0542 0.18
  81.0699 C6H9+ 1 81.0699 0.87
  83.0855 C6H11+ 1 83.0855 -0.44
  85.1012 C6H13+ 1 85.1012 0.45
  90.0551 C3H8NO2+ 1 90.055 1.17
  91.0541 C7H7+ 1 91.0542 -0.99
  93.0699 C7H9+ 1 93.0699 0.47
  95.0856 C7H11+ 1 95.0855 0.9
  97.1013 C7H13+ 1 97.1012 1.55
  100.1122 C6H14N+ 1 100.1121 1.47
  109.1013 C8H13+ 1 109.1012 1.32
  117.0574 C8H7N+ 1 117.0573 0.47
  128.0622 C10H8+ 1 128.0621 1.26
  130.065 C9H8N+ 1 130.0651 -0.93
  131.0731 C9H9N+ 1 131.073 1.43
  143.0855 C11H11+ 1 143.0855 -0.3
  144.0809 C10H10N+ 1 144.0808 1.01
  153.0699 C12H9+ 1 153.0699 0.29
  157.0885 C11H11N+ 1 157.0886 -0.49
  158.0962 C11H12N+ 1 158.0964 -1.24
  167.0729 C12H9N+ 1 167.073 -0.56
  171.0804 C12H11O+ 1 171.0804 -0.44
  172.0372 C10H6NO2+ 1 172.0393 -12.33
  174.0525 C10H8NO2+ 1 174.055 -14.35
  185.0447 C11H7NO2+ 1 185.0471 -13.33
  186.0527 C11H8NO2+ 1 186.055 -12.33
  198.0527 C12H8NO2+ 1 198.055 -11.33
  199.0612 C12H9NO2+ 1 199.0628 -7.88
  200.0318 C11H6NO3+ 1 200.0342 -11.97
  200.0684 C12H10NO2+ 1 200.0706 -11.17
  211.0605 C13H9NO2+ 1 211.0628 -10.96
  212.0682 C13H10NO2+ 1 212.0706 -11.24
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  53.0023 30876.6 74
  53.0386 3676.9 8
  53.9975 5076.3 12
  55.0543 61600.8 149
  57.0699 412158.1 999
  58.0651 12364.6 29
  65.0386 4564.4 11
  67.0543 115589.7 280
  69.0698 11479.3 27
  71.0856 64793.8 157
  72.0807 2918.8 7
  79.0542 11044.4 26
  81.0699 58960 142
  83.0855 5335.8 12
  85.1012 8119.1 19
  90.0551 230388.7 558
  91.0541 2050.6 4
  93.0699 8777 21
  95.0856 66377.2 160
  97.1013 2213.6 5
  100.1122 2217.7 5
  109.1013 7642.9 18
  117.0574 13311.2 32
  128.0622 7629.8 18
  130.065 8223 19
  131.0731 2666.2 6
  143.0855 4925.5 11
  144.0809 11143.2 27
  153.0699 2811.7 6
  157.0885 4389 10
  158.0962 3707.5 8
  167.0729 3733.2 9
  171.0804 2843.5 6
  172.0372 3448.2 8
  174.0525 8181.3 19
  185.0447 2779 6
  186.0527 8679.4 21
  198.0527 28436.4 68
  199.0612 2134.9 5
  200.0318 6234.8 15
  200.0684 3734.9 9
  211.0605 3756.5 9
  212.0682 5037.6 12
//

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