ACCESSION: MSBNK-LCSB-LU068306
RECORD_TITLE: N-Dodecanoyl-N-methylglycine; 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 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 10228
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10227
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 11033360.75
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$SPLASH: splash10-0a4i-9100000000-5800597721fa440c0dab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.95
  53.0387 C4H5+ 1 53.0386 1.8
  53.9975 C2NO+ 1 53.9974 0.29
  55.0543 C4H7+ 1 55.0542 0.79
  57.0699 C4H9+ 1 57.0699 0.61
  58.0652 C3H8N+ 1 58.0651 0.87
  65.0386 C5H5+ 1 65.0386 0.57
  67.0542 C5H7+ 1 67.0542 0.32
  69.0698 C5H9+ 1 69.0699 -1.43
  71.0855 C5H11+ 1 71.0855 0.06
  72.0806 C4H10N+ 1 72.0808 -1.94
  74.0965 C4H12N+ 1 74.0964 1.34
  79.0543 C6H7+ 1 79.0542 1.14
  81.0699 C6H9+ 1 81.0699 0.4
  83.0855 C6H11+ 1 83.0855 -0.07
  90.055 C3H8NO2+ 1 90.055 0.67
  91.0544 C7H7+ 1 91.0542 1.61
  93.0699 C7H9+ 1 93.0699 0.14
  95.0856 C7H11+ 1 95.0855 0.41
  109.1013 C8H13+ 1 109.1012 1.25
  117.0573 C8H7N+ 1 117.0573 -0.38
  128.0621 C10H8+ 1 128.0621 0.3
  130.0654 C9H8N+ 1 130.0651 1.89
  141.0698 C11H9+ 1 141.0699 -0.24
  144.0811 C10H10N+ 1 144.0808 2.07
  153.0706 C12H9+ 1 153.0699 4.68
  157.0889 C11H11N+ 1 157.0886 1.75
  158.0964 C11H12N+ 1 158.0964 -0.46
  167.0732 C12H9N+ 1 167.073 1.27
  174.0528 C10H8NO2+ 1 174.055 -12.51
  185.0454 C11H7NO2+ 1 185.0471 -9.37
  186.0526 C11H8NO2+ 1 186.055 -12.74
  198.0527 C12H8NO2+ 1 198.055 -11.18
  211.0609 C13H9NO2+ 1 211.0628 -8.79
  212.0683 C13H10NO2+ 1 212.0706 -10.67
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.0022 34276.6 116
  53.0387 6177.7 20
  53.9975 7501.3 25
  55.0543 71215.4 241
  57.0699 294067.6 999
  58.0652 10302.2 34
  65.0386 7701 26
  67.0542 108855.8 369
  69.0698 8084.3 27
  71.0855 25693.4 87
  72.0806 2577.2 8
  74.0965 3069.1 10
  79.0543 19017.2 64
  81.0699 42483.2 144
  83.0855 2505.7 8
  90.055 65442.8 222
  91.0544 2994.5 10
  93.0699 8135.1 27
  95.0856 37138.5 126
  109.1013 2868 9
  117.0573 15543.5 52
  128.0621 9359.1 31
  130.0654 10989.1 37
  141.0698 2006.4 6
  144.0811 6955.3 23
  153.0706 2325.1 7
  157.0889 2516.7 8
  158.0964 4527 15
  167.0732 2408.7 8
  174.0528 5269.2 17
  185.0454 1845.9 6
  186.0526 1993.2 6
  198.0527 25837.4 87
  211.0609 2372.8 8
  212.0683 5254 17
//