MassBank Record: SM876702



 Lauryl diethanolamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM876702
RECORD_TITLE: Lauryl diethanolamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8767

CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H33NO3 CH$EXACT_MASS: 287.24604 CH$SMILES: CCCCCCCCCCCC(=O)N(CCO)CCO CH$IUPAC: InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 CH$LINK: CAS 120-40-1 CH$LINK: PUBCHEM CID:8430 CH$LINK: INCHIKEY AOMUHOFOVNGZAN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8123
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.948 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 288.253 MS$FOCUSED_ION: PRECURSOR_M/Z 288.2533 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-052r-7960000000-cbf84658f45c669979de PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0544 C4H7+ 1 55.0542 3.81 57.0701 C4H9+ 1 57.0699 3.08 67.0543 C5H7+ 1 67.0542 0.95 68.0495 C4H6N+ 1 68.0495 0.82 69.07 C5H9+ 1 69.0699 1.5 70.0652 C4H8N+ 1 70.0651 0.84 71.0856 C5H11+ 1 71.0855 0.86 73.0284 C3H5O2+ 1 73.0284 0.51 81.0699 C6H9+ 1 81.0699 -0.01 83.0855 C6H11+ 1 83.0855 -0.13 85.1012 C6H13+ 1 85.1012 -0.05 88.0757 C4H10NO+ 1 88.0757 -0.03 95.0855 C7H11+ 1 95.0855 -0.05 97.1012 C7H13+ 1 97.1012 0.41 106.0862 C4H12NO2+ 1 106.0863 -0.1 109.1011 C8H13+ 1 109.1012 -0.7 123.1167 C9H15+ 1 123.1168 -1.37 183.1743 C12H23O+ 1 183.1743 -0.17 226.2162 C14H28NO+ 1 226.2165 -1.3 227.2005 C14H27O2+ 1 227.2006 -0.3 270.2427 C16H32NO2+ 1 270.2428 -0.1 288.2533 C16H34NO3+ 1 288.2533 0.05 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 55.0544 326087.3 2 57.0701 6202333.5 43 67.0543 1419384.6 9 68.0495 395303.4 2 69.07 376957.6 2 70.0652 22178336 154 71.0856 3913844.5 27 73.0284 357800.5 2 81.0699 1621048.8 11 83.0855 1020201.9 7 85.1012 1876334.8 13 88.0757 80336192 558 95.0855 3434200.5 23 97.1012 589375 4 106.0862 143572192 999 109.1011 1504761 10 123.1167 266964.5 1 183.1743 316606.1 2 226.2162 436852.8 3 227.2005 27861010 193 270.2427 5429833 37 288.2533 67618416 470 //