ACCESSION: MSBNK-LCSB-LU068355
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 5625
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5623
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 19.716 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 56092245.0625
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$SPLASH: splash10-000i-9000000000-655e71bad165e56cb4e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.69
  57.0346 C3H5O- 1 57.0346 -0.45
  66.035 C4H4N- 1 66.0349 0.84
  70.0298 C3H4NO- 1 70.0298 0.16
  80.0268 C5H4O- 1 80.0268 0.35
  81.0347 C5H5O- 1 81.0346 1.74
  83.0502 C5H7O- 1 83.0502 -0.98
  86.0248 C3H4NO2- 1 86.0248 0.35
  86.061 C4H8NO- 1 86.0611 -1.17
  88.0404 C3H6NO2- 1 88.0404 0.35
  96.0456 C5H6NO- 1 96.0455 0.74
  155.1447 C10H19O- 1 155.1441 3.48
  179.1441 C12H19O- 1 179.1441 0
  181.16 C12H21O- 1 181.1598 1.05
  183.1758 C12H23O- 1 183.1754 1.82
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0189 5531.6 1
  57.0346 10571.8 2
  66.035 8313.6 1
  70.0298 7872.9 1
  80.0268 22491.5 4
  81.0347 7400.3 1
  83.0502 8042.2 1
  86.0248 15194.6 2
  86.061 5980.1 1
  88.0404 5235759 999
  96.0456 10244 1
  155.1447 6388.7 1
  179.1441 26856.6 5
  181.16 48913.5 9
  183.1758 17892.4 3
//