MassBank Record: LIT00015



 NPEOx-SO4; LC-APCI-Q; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LIT00015
RECORD_TITLE: NPEOx-SO4; LC-APCI-Q; MS; [M+H]+
DATE: 2016.02.03 (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
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 //