ACCESSION: MSBNK-LCSB-LU068304
RECORD_TITLE: N-Dodecanoyl-N-methylglycine; LC-ESI-QFT; MS2; CE: 60; 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 10291
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10289
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 9737173
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$SPLASH: splash10-052f-9000000000-5584a22199e90de38be8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.38
  53.0386 C4H5+ 1 53.0386 0.72
  53.9974 C2NO+ 1 53.9974 0.15
  55.0542 C4H7+ 1 55.0542 0.38
  57.0699 C4H9+ 1 57.0699 0.61
  58.0651 C3H8N+ 1 58.0651 0.08
  65.0384 C5H5+ 1 65.0386 -2.13
  67.0542 C5H7+ 1 67.0542 0.32
  69.0699 C5H9+ 1 69.0699 0.45
  71.0855 C5H11+ 1 71.0855 0.28
  72.0807 C4H10N+ 1 72.0808 -0.78
  74.0963 C4H12N+ 1 74.0964 -1.13
  79.0542 C6H7+ 1 79.0542 -0.21
  81.0699 C6H9+ 1 81.0699 0.77
  83.0855 C6H11+ 1 83.0855 0.11
  85.1012 C6H13+ 1 85.1012 0.63
  90.055 C3H8NO2+ 1 90.055 0.84
  93.07 C7H9+ 1 93.0699 1.21
  95.0856 C7H11+ 1 95.0855 0.66
  97.1012 C7H13+ 1 97.1012 0.14
  100.1124 C6H14N+ 1 100.1121 2.99
  109.1012 C8H13+ 1 109.1012 0.63
  117.0573 C8H7N+ 1 117.0573 -0.12
  123.1166 C9H15+ 1 123.1168 -1.92
  128.062 C10H8+ 1 128.0621 -0.41
  129.1148 C7H15NO+ 1 129.1148 0.19
  130.0653 C9H8N+ 1 130.0651 1.3
  131.0733 C9H9N+ 1 131.073 2.83
  141.0694 C11H9+ 1 141.0699 -3.27
  143.0854 C11H11+ 1 143.0855 -0.62
  144.0808 C10H10N+ 1 144.0808 -0.16
  157.0888 C11H11N+ 1 157.0886 1.26
  158.0964 C11H12N+ 1 158.0964 -0.37
  167.0727 C12H9N+ 2 167.073 -1.38
  171.0803 C12H11O+ 1 171.0804 -0.8
  172.037 C10H6NO2+ 1 172.0393 -13.66
  174.0529 C10H8NO2+ 1 174.055 -11.8
  186.0527 C11H8NO2+ 1 186.055 -12.33
  198.0528 C12H8NO2+ 1 198.055 -11.02
  199.0608 C12H9NO2+ 1 199.0628 -10.1
  200.0319 C11H6NO3+ 1 200.0342 -11.74
  200.0683 C12H10NO2+ 1 200.0706 -11.47
  212.0682 C13H10NO2+ 1 212.0706 -11.17
  213.0762 C13H11NO2+ 1 213.0784 -10.45
  226.0472 C13H8NO3+ 1 226.0499 -11.63
  228.0995 C14H14NO2+ 1 228.1019 -10.38
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  53.0022 18085.6 25
  53.0386 2046.5 2
  53.9974 3437.8 4
  55.0542 59604.5 82
  57.0699 495162.4 684
  58.0651 13550.1 18
  65.0384 1914.3 2
  67.0542 96097.6 132
  69.0699 16934.2 23
  71.0855 138566.3 191
  72.0807 4710.2 6
  74.0963 3240.1 4
  79.0542 5147.9 7
  81.0699 70729.1 97
  83.0855 15949.4 22
  85.1012 33094.1 45
  90.055 722303.9 999
  93.07 4768.9 6
  95.0856 118493.4 163
  97.1012 3748.7 5
  100.1124 2712.6 3
  109.1012 29319.2 40
  117.0573 6371.3 8
  123.1166 2352.6 3
  128.062 3689.1 5
  129.1148 1818.7 2
  130.0653 6054.6 8
  131.0733 2653.5 3
  141.0694 1796.5 2
  143.0854 3492.9 4
  144.0808 4520.5 6
  157.0888 1980.2 2
  158.0964 3708.1 5
  167.0727 3474.5 4
  171.0803 10802.5 14
  172.037 10629.6 14
  174.0529 11484.1 15
  186.0527 29771.7 41
  198.0528 25679.8 35
  199.0608 3931 5
  200.0319 6877.9 9
  200.0683 10344.4 14
  212.0682 5815.7 8
  213.0762 4186.4 5
  226.0472 4373.9 6
  228.0995 4987.3 6
//