ACCESSION: MSBNK-Literature_Specs-LIT00002
RECORD_TITLE: C8-SPC; ESI-ITFT; MS2; 30 V; [M-H]-
DATE: 2016.02.03 (Created 2013.01.31)
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$NAME: C8-SPC
CH$NAME: C8-Sulfophenyl carboxylic acid
CH$NAME: 4-(4-sulfophenyl)octanoic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₄H₂₀O₅S
CH$EXACT_MASS: 300.1031
CH$SMILES: OS(=O)(=O)c1ccc(cc1)C(CCC(=O)O)CCCC
CH$IUPAC: InChI=1S/C14H20O5S/c1-2-3-4-11(7-10-14(15)16)12-5-8-13(9-6-12)20(17,18)19/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,15,16)(H,17,18,19)
CH$LINK: INCHIKEY HVILKXNGNNFKQK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00891637

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$FOCUSED_ION: BASE_PEAK 299.09651
MS$FOCUSED_ION: PRECURSOR_M/Z 299.09651
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-00kb-0390000000-b470a95bd3c8f515c7a1
PK$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
  267.06968 C13H15O4S- O=S([O-])(=O)c1ccc(cc1)C(=C\C=O)/CCCC
  299.09651 C14H19O5S- O=S([O-])(=O)c1ccc(cc1)C(CCC(=O)O)CCCC
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  183.01209 50 500
  197.02774 20 200
  267.06968 100 999
  299.09651 100 999
//