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MassBank Record: LIT00016

Me-SPA6C; LC-ESI-Q; MS2; 55 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LIT00016
RECORD_TITLE: Me-SPA6C; 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$NAME: Me-SPA6C
CH$NAME: Sulfophenyl alkyl carboxylic acid, methyl ester
CH$NAME: C6SPC-Me-ester
CH$NAME: 4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C14H20O5S
CH$EXACT_MASS: 300.1031
CH$SMILES: OS(=O)(=O)c1ccc(cc1)C(C)CCCCC(=O)OC
CH$IUPAC: InChI=1S/C14H20O5S/c1-11(5-3-4-6-14(15)19-2)12-7-9-13(10-8-12)20(16,17)18/h7-11H,3-6H2,1-2H3,(H,16,17,18)
CH$LINK: INCHIKEY CIFMNDHJUHXSFT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50891642
CH$LINK: PUBCHEM CID:100942737

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$FOCUSED_ION: BASE_PEAK 299.0959
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0959
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-001i-0910000000-2177f44d0110ab14e6bf
PK$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
  299 C14H19O5S- O=S([O-])(=O)c1ccc(cc1)C(C)CCCCC(=O)OC
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  80 5 50
  183 100 999
  184 10 100
  299 15 150
//

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