ACCESSION: MSBNK-Literature_Specs-LIT00018
RECORD_TITLE: Me-STA3C; 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$NAME: Me-STA3C
CH$NAME: Sulfotetralin alkyl carboxylic acid, methyl ester
CH$NAME: 5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₅H₂₀O₅S
CH$EXACT_MASS: 312.1031
CH$SMILES: O=S(=O)(O)c1ccc2c(c1)C(CCC2CC)CC(=O)OC
CH$IUPAC: InChI=1S/C15H20O5S/c1-3-10-4-5-11(8-15(16)20-2)14-9-12(21(17,18)19)6-7-13(10)14/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18,19)
CH$LINK: INCHIKEY NTEVHCRIRQXHIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70891644
CH$LINK: PUBCHEM CID:100942739

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$FOCUSED_ION: BASE_PEAK 311.0959
MS$FOCUSED_ION: PRECURSOR_M/Z 311.0959
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-0229-0096000000-49651b6b6ee4ab7001c3
PK$ANNOTATION: m/z formula putative_smiles
  79 O3S- [O-][SH0](=O)=O
  196 C9H8O3S- O=S([O-])(=O)c1cc(/C=C\[CH2])ccc1
  209 C10H9O3S- [O-]S(=O)(=O)c1ccc2CCC=Cc2c1
  223 C11H11O3S- [O-]S(=O)(=O)c2ccc1c(C=CCC1C)c2
  237 C12H13O3S- [O-]S(=O)(=O)c2ccc1c(C=CCC1CC)c2
  311 C15H19O5S- [O-]S(=O)(=O)c1ccc2c(c1)C(CCC2CC)CC(=O)OC
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  79 5 50
  196 10 100
  209 20 200
  223 70 700
  224 40 400
  237 20 200
  311 100 999
//