ACCESSION: MSBNK-Literature_Specs-LIT00026
RECORD_TITLE: Dicarboxyl-2But-A6EO4; LC-ESI-Q; MS2; 30 V; [M+H]+
DATE: 2016.02.03 (Created 2013.04.15)
AUTHORS: E. Schymanski; retrieved from A. Di Corcia et al. 1998
LICENSE: CC0
COPYRIGHT: Copyright (C) American Chemical Society 1998
PUBLICATION: Corcia, A. D.; Crescenzi, C.; Marcomini, A.; Samperi, R. Liquid Chromatography- Electrospray-Mass Spectrometry as a Valuable Tool for Characterizing Biodegradation Intermediates of Branched Alcohol Ethoxylate Surfactants. Environmental Science & Technology 1998, 32 (5), 711–8. DOI:10.1021/es970616x
COMMENT: Literature spectrum
COMMENT: CONFIDENCE Tentative identification: isomers possible (Level 3)
COMMENT: Could be alkyl homologue of given structure
COMMENT: Digitised from figure: approximate intensities

CH$NAME: Dicarboxyl-2But-A6EO4
CH$NAME: Dicarboxyl-2Butyl-A6EO4
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₆H₃₀O₉
CH$EXACT_MASS: 366.1890
CH$SMILES: O=C(O)CC(COCCOCCOCCOCCO)CCCC(=O)O
CH$IUPAC: InChI=1S/C16H30O9/c17-4-5-22-6-7-23-8-9-24-10-11-25-13-14(12-16(20)21)2-1-3-15(18)19/h14,17H,1-13H2,(H,18,19)(H,20,21)
CH$LINK: INCHIKEY LJXNKEMBFQZHEM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00891652
CH$LINK: PUBCHEM CID:137628441

AC$INSTRUMENT: Fisons VG Platform
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: BASE_PEAK 367.1963
MS$FOCUSED_ION: PRECURSOR_M/Z 367.1963
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-00nk-3907000000-9ddd6b14f6e6aeced3ce
PK$ANNOTATION: m/z formula putative_smiles
  367 C16H31O9+ [M+H]+
  389 C16H30O9Na+ [M+Na]+
  405 C16H30O9K+ [M+K]+
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  45 20 200
  89 75 750
  133 75 750
  177 100 999
  199 60 600
  243 15 150
  331 10 100
  349 70 700
  367 90 900
  389 15 150
  405 5 50
//