ACCESSION: MSBNK-Literature_Specs-LIT00015
RECORD_TITLE: NPEOx-SO4; 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 NPEO2-SO4 - spectrum includes x>2
COMMENT: Digitised from figure: approximate intensities

CH$NAME: NPEOx-SO4
CH$NAME: NPEO2-SO4
CH$NAME: Nonylphenyl polyethoxylate sulfate
CH$NAME: 2-{2-[4-(nonyl)]phenoxyethoxy]ethyl}hydrogensulfate
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₉H₃₂O₆S
CH$EXACT_MASS: 388.1920
CH$SMILES: O=S(=O)(O)OCCOCCOc1ccc(cc1)CCCCCCCCC
CH$IUPAC: InChI=1S/C19H32O6S/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)24-16-14-23-15-17-25-26(20,21)22/h10-13H,2-9,14-17H2,1H3,(H,20,21,22)
CH$LINK: INCHIKEY LTPRIPYCXJPJLM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20891639
CH$LINK: PUBCHEM CID:137628446

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$SPLASH: splash10-0a4i-0009520000-6f8a4ae8b6b219946f0b
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  305 100 999
  387 5 50
  431 35 350
  475 30 300
  519 20 200
  563 10 100
  607 5 50
//