ACCESSION: MSBNK-Literature_Specs-LIT00012
RECORD_TITLE: C16EOx; 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 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$LINK: PUBCHEM CID:4639427
CH$LINK: COMPTOX DTXSID20867814

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
//