ACCESSION: MSBNK-Literature_Specs-LIT00010
RECORD_TITLE: C7DEA; 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$NAME: C7DEA
CH$NAME: C7-coconut fatty acid diethanolamide
CH$NAME: N,N-Bis(2-hydroxyethyl)octanamide
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₂H₂₅NO₃
CH$EXACT_MASS: 231.1834
CH$SMILES: O=C(CCCCCCC)N(CCO)CCO
CH$IUPAC: InChI=1S/C12H25NO3/c1-2-3-4-5-6-7-12(16)13(8-10-14)9-11-15/h14-15H,2-11H2,1H3
CH$LINK: INCHIKEY FZQAYFWUOCXLKJ-UHFFFAOYSA-N
CH$LINK: CAS 3077-30-3
CH$LINK: CHEMSPIDER 68969
CH$LINK: PUBCHEM CID:76499
CH$LINK: COMPTOX DTXSID6062832

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$SPLASH: splash10-0bu9-3960000000-510852789cdd8fa567b5
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  88 55 550
  106 100 999
  127 5 50
  171 25 250
  214 50 500
  232 50 500
//