MassBank Record: LIT00011



 C18EOx; LC-APCI-Q; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LIT00011
RECORD_TITLE: C18EOx; 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 C18EO2 - spectrum includes x>2
COMMENT: Digitised from figure: approximate intensities

CH$NAME: C18EOx CH$NAME: C18EO2 CH$NAME: C18-alcohol polyethoxylate CH$NAME: C18AEO2 CH$NAME: 2-{2-[2-(Octadecyloxy)ethoxy]ethoxy}ethanol CH$COMPOUND_CLASS: N/A; Surfactant CH$FORMULA: C24H50O4 CH$EXACT_MASS: 402.3709 CH$SMILES: OCCOCCOCCOCCCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C24H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21-23-28-24-22-27-20-18-25/h25H,2-24H2,1H3 CH$LINK: INCHIKEY KPRFGGDCSHOVQB-UHFFFAOYSA-N CH$LINK: CAS 4439-32-1 CH$LINK: CHEMSPIDER 3383667 CH$LINK: PUBCHEM CID:4172276
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$SPLASH: splash10-000x-6900320000-e0a2405c76423caa6a1c PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 90 100 999 133 60 600 151 35 350 177 15 150 195 30 300 239 10 100 403 10 100 447 20 200 491 25 250 535 20 200 580 15 150 624 5 50 //