ACCESSION: MSBNK-Literature_Specs-LIT00011
RECORD_TITLE: C18EOx; 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 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
CH$LINK: COMPTOX DTXSID60891638

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
//