ACCESSION: MSBNK-Literature_Specs-LIT00007
RECORD_TITLE: C13DEA; 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$NAME: C13DEA
CH$NAME: C13-coconut fatty acid diethanolamide
CH$NAME: N,N-Bis(2-hydroxyethyl)tetradecanamide
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₈H₃₇NO₃
CH$EXACT_MASS: 315.2773
CH$SMILES: O=C(CCCCCCCCCCCCC)N(CCO)CCO
CH$IUPAC: InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)19(14-16-20)15-17-21/h20-21H,2-17H2,1H3
CH$LINK: INCHIKEY SKDZEPBJPGSFHS-UHFFFAOYSA-N
CH$LINK: CAS 68439-62-3
CH$LINK: CHEMSPIDER 74045
CH$LINK: PUBCHEM CID:82045
CH$LINK: COMPTOX DTXSID1064740

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$SPLASH: splash10-0a4j-2894000000-81d9847ff2e9959ac64b
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  88 30 300
  106 100 999
  255 20 200
  298 85 850
  316 50 500
//