ACCESSION: MSBNK-Literature_Specs-LIT00013
RECORD_TITLE: C14EOx; 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: Structure is C14EO2 - spectrum includes x>2
COMMENT: Digitised from figure: approximate intensities

CH$NAME: C14EOx
CH$NAME: C14EO2
CH$NAME: C14-alcohol polyethoxylate
CH$NAME: C14AEO2
CH$NAME: 2-(2-(2-(Tetradecyloxy)ethoxy)ethoxy)ethanol
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₂₀H₄₂O₄
CH$EXACT_MASS: 346.3083
CH$SMILES: OCCOCCOCCOCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C20H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22-17-19-24-20-18-23-16-14-21/h21H,2-20H2,1H3
CH$LINK: INCHIKEY NBPXCCCUFZBDQE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2283486
CH$LINK: PUBCHEM CID:3015324
CH$LINK: CAS 26826-30-2
CH$LINK: COMPTOX DTXSID50181318

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$SPLASH: splash10-0006-7912200000-4318cd87a0095bae88f0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  90 100 999
  133 55 550
  151 25 250
  177 15 150
  195 20 200
  239 10 100
  285 5 50
  347 10 100
  391 20 200
  435 15 150
  479 15 150
  523 5 50
  567 5 50
//