ACCESSION: MSBNK-Literature_Specs-LIT00014
RECORD_TITLE: C12EOx; 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 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
CH$LINK: COMPTOX DTXSID6058631

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
//