ACCESSION: MSBNK-Literature_Specs-LIT00001
RECORD_TITLE: C10-DATS; ESI-ITFT; MS2; 30 V; [M-H]-
DATE: 2016.02.03 (Created 2013.01.30)
AUTHORS: E. Schymanski; retrieved from M. Gonsior et al. 2011
LICENSE: CC0
COPYRIGHT: Copyright (C) Elsevier Ltd. 2011
PUBLICATION: Gonsior, M.; Zwartjes, M.; Cooper, W. J.; Song, W.; Ishida, K. P.; Tseng, L. Y.; Jeung, M. K.; Rosso, D.; Hertkorn, N.; Schmitt-Kopplin, P. Molecular Characterization of Effluent Organic Matter Identified by Ultrahigh Resolution Mass Spectrometry. Water Research 2011, 45 (9), 2943–53. DOI:10.1016/j.watres.2011.03.016
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$NAME: C10-DATS
CH$NAME: C10-Dialkyl tetralin sulfonate
CH$NAME: 8-butyl-5-ethyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
CH$NAME: 8-butyl-5-ethyl-tetralin sulfonate
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₆H₂₄O₃S
CH$EXACT_MASS: 296.1446
CH$SMILES: O=S(=O)(O)c1ccc2c(c1)C(CCC2CC)CCCC
CH$IUPAC: InChI=1S/C16H24O3S/c1-3-5-6-13-8-7-12(4-2)15-10-9-14(11-16(13)15)20(17,18)19/h9-13H,3-8H2,1-2H3,(H,17,18,19)
CH$LINK: INCHIKEY ZANYAOJPVAPRQY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80891337
CH$LINK: PUBCHEM CID:101790857

AC$INSTRUMENT: Bruker Apex QE 12T FT-ICR
AC$INSTRUMENT_TYPE: ESI-ITFT
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 30 V (ramped)

MS$FOCUSED_ION: BASE_PEAK 295.1373
MS$FOCUSED_ION: PRECURSOR_M/Z 295.1373
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-0002-0290000000-f8fa54305eb8bc957e05
PK$ANNOTATION: m/z formula putative_smiles
  183.01209 C8H7O3S- O=S([O-])(=O)c1ccc(C=C)cc1
  197.02774 C9H9O3S- O=S([O-])(=O)c1ccc(/C=C\C)cc1
  209.02770 C10H9O3S- [O-]S(=O)(=O)c1ccc2C=CCCc2c1
  223.04334 C11H11O3S- [O-]S(=O)(=O)c2ccc1c(CCCC1=C)c2
  237.05895 C12H13O3S- [O-]S(=O)(=O)c2ccc1c(C=CCC1CC)c2
  253.09023 C13H17O3S- [O-]S(=O)(=O)c1ccc2c(c1)C(C)CCC2CC
  295.13730 C16H23O3S- [O-]S(=O)(=O)c1ccc2c(c1)C(CCC2CC)CCCC
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  183.01209 40 400
  197.02774 20 200
  209.02770 15 150
  223.04334 55 550
  237.05895 20 200
  253.09023 45 450
  295.13730 100 999
//