ACCESSION: MSBNK-LCSB-LU068301
RECORD_TITLE: N-Dodecanoyl-N-methylglycine; LC-ESI-QFT; MS2; CE: 15; 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 10348
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10347
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 10665348.0625
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$SPLASH: splash10-0006-9010000000-d89d3038f86bb1d16b7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.73
  67.0541 C5H7+ 1 67.0542 -1.38
  71.0855 C5H11+ 1 71.0855 -0.9
  74.0963 C4H12N+ 1 74.0964 -1.23
  81.0699 C6H9+ 1 81.0699 0.21
  83.0855 C6H11+ 1 83.0855 -0.35
  85.1011 C6H13+ 1 85.1012 -0.53
  90.0549 C3H8NO2+ 1 90.055 -0.27
  95.0855 C7H11+ 1 95.0855 -0.39
  97.101 C7H13+ 1 97.1012 -1.51
  109.1012 C8H13+ 1 109.1012 -0.21
  123.1168 C9H15+ 1 123.1168 -0.24
  129.1148 C7H15NO+ 1 129.1148 -0.4
  165.1639 C12H21+ 1 165.1638 0.69
  183.1743 C12H23O+ 1 183.1743 0.03
  186.0523 C11H8NO2+ 1 186.055 -14.14
  199.0751 C13H11O2+ 1 199.0754 -1.45
  200.0686 C12H10NO2+ 1 200.0706 -9.95
  228.0993 C14H14NO2+ 1 228.1019 -11.51
  254.0781 C15H12NO3+ 1 254.0812 -12.08
  254.2113 C15H28NO2+ 1 254.2115 -0.45
  272.2219 C15H30NO3+ 1 272.222 -0.44
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  57.0698 30470.4 7
  67.0541 4218.8 1
  71.0855 26749.2 6
  74.0963 14144.3 3
  81.0699 11518.7 2
  83.0855 16603.5 4
  85.1011 21454 5
  90.0549 3885172.5 999
  95.0855 45870.5 11
  97.101 5549 1
  109.1012 39016.7 10
  123.1168 9589.2 2
  129.1148 10197.8 2
  165.1639 9419.9 2
  183.1743 119221.4 30
  186.0523 8693.6 2
  199.0751 14236.8 3
  200.0686 4974 1
  228.0993 57431.8 14
  254.0781 10483 2
  254.2113 17025.9 4
  272.2219 439451 112
//