ACCESSION: MSBNK-Literature_Specs-LIT00017
RECORD_TITLE: diMe-SPA6DC; LC-ESI-Q; MS2; 55 V; [M-H]-
DATE: 2016.02.03 (Created 2013.02.01)
AUTHORS: E. Schymanski; retrieved from A. Di Corcia et al. 1999
LICENSE: CC0
COPYRIGHT: Copyright (C) American Chemical Society 1999
PUBLICATION: Corcia, A. D.; Casassa, F.; Crescenzi, C.; Marcomini, A.; Samperi, R. Investigation of the Fate of Linear Alkyl Benzenesulfonates and Coproducts in a Laboratory Biodegradation Test by Using Liquid Chromatography/Mass Spectrometry. Environmental Science & Technology 1999, 33 (22), 4112–8. DOI:10.1021/es9905952
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$NAME: diMe-SPA6DC
CH$NAME: Sulfophenyl alkyl dicarboxylic acid, dimethyl ester
CH$NAME: 4-(1,8-dimethoxy-1,8-dioxooctan-3-yl)benzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₆H₂₂O₇S
CH$EXACT_MASS: 358.1086
CH$SMILES: OS(=O)(=O)c1ccc(cc1)C(CC(=O)OC)CCCCC(=O)OC
CH$IUPAC: InChI=1S/C16H22O7S/c1-22-15(17)6-4-3-5-13(11-16(18)23-2)12-7-9-14(10-8-12)24(19,20)21/h7-10,13H,3-6,11H2,1-2H3,(H,19,20,21)
CH$LINK: INCHIKEY BAVYDCGNSNHAIZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10891643
CH$LINK: PUBCHEM CID:137628339

AC$INSTRUMENT: Fisons VG Platform
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 V

MS$FOCUSED_ION: BASE_PEAK 357.1013
MS$FOCUSED_ION: PRECURSOR_M/Z 357.1013
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-001i-0900000000-fd277055261cd06b6a3c
PK$ANNOTATION: m/z formula putative_smiles
  80 HO3S- [O-]S(=O)=O
  183 C8H7O3S- O=S([O-])(=O)c1ccc(C=C)cc1
  184 C8H8O3S- O=S([O-])(=O)c1ccc([CH]C)cc1
  285 C13H17O5S- O=S([O-])(=O)c1ccc(CCCCCC(=O)OC)cc1
  299 C14H19O5S- O=S([O-])(=O)c1ccc(cc1)C(C)CCCCC(=O)OC
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  80 15 150
  183 100 999
  184 50 500
  285 15 150
  357 10 100
//