MassBank Record: LIT00012



 C16EOx; LC-APCI-Q; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LIT00012
RECORD_TITLE: C16EOx; 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 C16EO2 - spectrum includes x>2
COMMENT: Digitised from figure: approximate intensities

CH$NAME: C16EOx CH$NAME: C16EO2 CH$NAME: C16-alcohol polyethoxylate CH$NAME: C16AEO2 CH$NAME: 2-[2-(2-hexadecoxyethoxy)ethoxy]ethanol CH$COMPOUND_CLASS: N/A; Surfactant CH$FORMULA: C22H46O4 CH$EXACT_MASS: 374.3396 CH$SMILES: OCCOCCOCCOCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C22H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24-19-21-26-22-20-25-18-16-23/h23H,2-22H2,1H3 CH$LINK: INCHIKEY FSVRFCBLVIJHQY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3829424 CH$LINK: PUBCHEM CID:4639427
AC$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-6900220000-3e22fd83396849cfef4e PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 90 100 999 133 60 600 151 35 350 177 15 150 195 20 200 239 10 100 375 5 50 419 15 150 463 20 200 507 15 150 551 10 100 596 5 50 //