MassBank Record: LIT00014



 C12EOx; LC-APCI-Q; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LIT00014
RECORD_TITLE: C12EOx; 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 C12EO2 - spectrum includes x>2
COMMENT: Digitised from figure: approximate intensities

CH$NAME: C12EOx CH$NAME: C12EO2 CH$NAME: C12-alcohol polyethoxylate CH$NAME: C12AEO2 CH$NAME: 2-{2-[2-(Dodecyloxy)ethoxy]ethoxy}ethanol CH$COMPOUND_CLASS: N/A; Surfactant CH$FORMULA: C18H38O4 CH$EXACT_MASS: 318.2770 CH$SMILES: OCCOCCOCCOCCCCCCCCCCCC CH$IUPAC: InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-22-18-16-21-14-12-19/h19H,2-18H2,1H3 CH$LINK: INCHIKEY FKMHSNTVILORFA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 68930 CH$LINK: PUBCHEM CID:76458 CH$LINK: CAS 3055-94-5
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$SPLASH: splash10-000x-7901410000-a5b4757ed8f850258a52 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 90 100 999 133 65 650 151 15 150 177 20 200 195 15 150 239 10 100 319 5 500 363 15 150 407 20 200 451 20 200 495 15 150 539 10 100 583 5 50 //