MassBank Record: LIT00008



 C11DEA; LC-APCI-Q; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LIT00008
RECORD_TITLE: C11DEA; LC-APCI-Q; MS; [M+H]+
DATE: 2016.02.03 (2013.01.31)
AUTHORS: , E. Schymanski; retrieved from M. Castillo et al. 2000
LICENSE: CC0
COPYRIGHT: Copyright (C) Elsevier Ltd. 2000
PUBLICATION: Castillo, M.; Riu, J.; Ventura, F.; Boleda, R.; Scheding, R.; Schröder, H. F.; Nistor, C.; Émneus, J.; Eichhorn, P.; Knepper, T. .; et al. Inter-Laboratory Comparison of Liquid Chromatographic Techniques and Enzyme-Linked Immunosorbent Assay for the Determination of Surfactants in Wastewaters. Journal of Chromatography A 2000, 889 (1–2), 195–209. DOI:10.1016/s0021-9673(00)00398-8
COMMENT: Literature spectrum
COMMENT: CONFIDENCE: Tentative identification: isomers possible (Level 3)
COMMENT: May be an alkyl homologue
COMMENT: Digitised from figure: approximate intensities

CH$NAME: C11DEA CH$NAME: C11-coconut fatty acid diethanolamide CH$NAME: N,N-Bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Surfactant CH$FORMULA: C16H33NO3 CH$EXACT_MASS: 287.2460 CH$SMILES: O=C(CCCCCCCCCCC)N(CCO)CCO CH$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$LINK: INCHIKEY AOMUHOFOVNGZAN-UHFFFAOYSA-N CH$LINK: CAS 120-40-1 CH$LINK: CHEMSPIDER 8123 CH$LINK: PUBCHEM CID:8430
AC$INSTRUMENT: VG Platform AC$INSTRUMENT_TYPE: LC-APCI-Q AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION APCI
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures
PK$SPLASH: splash10-0abi-2690000000-4b5e681f1ab12abf70ca PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 88 35 350 106 100 999 227 20 200 270 75 750 288 50 500 //