ACCESSION: MSBNK-Literature_Specs-LIT00004
RECORD_TITLE: NPEOx; 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: Spectrum from a collection of homologues
COMMENT: Digitised from figure: approximate intensities

CH$NAME: NPEOx
CH$NAME: Nonylphenol polyethoxylates
CH$NAME: 2-(2-(4-Nonylphenoxy)ethoxy)ethanol (example)
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₉H₃₂O₃
CH$EXACT_MASS: 308.2351
CH$SMILES: CCCCCCCCCc1ccc(OCCOCCO)cc1
CH$IUPAC: InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22-17-16-21-15-14-20/h10-13,20H,2-9,14-17H2,1H3
CH$LINK: INCHIKEY BLXVTZPGEOGTGG-UHFFFAOYSA-N
CH$LINK: CAS 9016-45-9
CH$LINK: CHEMSPIDER 23159
CH$LINK: PUBCHEM CID:24773
CH$LINK: COMPTOX DTXSID9058600

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$SPLASH: splash10-00gu-0871694300-3889128878e7d7ca616a
PK$ANNOTATION: m/z formula putative_smiles
  133 C10H13+ [CH2+]CCCc1ccccc1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  133 100 999
  177 33 330
  227 25 250
  271 50 500
  291 50 500
  397 20 200
  441 40 400
  485 70 700
  529 75 750
  573 70 700
  617 40 400
  662 35 350
  706 30 300
  750 15 150
  794 10 100
//