ACCESSION: MSBNK-Literature_Specs-LIT00008
RECORD_TITLE: C11DEA; LC-APCI-Q; MS; [M+H]+
DATE: 2016.02.03 (Created 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
CH$LINK: COMPTOX DTXSID5025491

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
//