MassBank Record: LIT00013



 C14EOx; LC-APCI-Q; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LIT00013
RECORD_TITLE: C14EOx; 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: 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
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 //