ACCESSION: MSBNK-LCSB-LU068352
RECORD_TITLE: N-Dodecanoyl-N-methylglycine; 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 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 5614
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5611
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 NEGATIVE
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 19.716 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 249.1496
MS$FOCUSED_ION: PRECURSOR_M/Z 270.2075
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 68902497.03125
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$SPLASH: splash10-000i-9010000000-3fd878982f4a41267e10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0612 C4H8NO- 1 86.0611 0.42
  88.0404 C3H6NO2- 1 88.0404 -0.09
  181.1598 C12H21O- 1 181.1598 0.12
  183.1754 C12H23O- 1 183.1754 -0.09
  208.2071 C14H26N- 2 208.2071 0.23
  224.202 C14H26NO- 1 224.202 0.16
  226.2177 C14H28NO- 1 226.2176 0.17
  252.1965 C15H26NO2- 1 252.1969 -1.79
  270.2075 C15H28NO3- 1 270.2075 0.14
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  86.0612 74403.8 3
  88.0404 23522968 999
  181.1598 154005.6 6
  183.1754 273533.7 11
  208.2071 96352.1 4
  224.202 35165.9 1
  226.2177 2551269.8 108
  252.1965 24669.3 1
  270.2075 682770.4 28
//