MassBank Record: ETS00004



 C10-DATS (TENTATIVE); LC-ESI-ITFT; MS2; HCD60; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ETS00004
RECORD_TITLE: C10-DATS (TENTATIVE); LC-ESI-ITFT; MS2; HCD60; [M-H]-
DATE: 2016.02.03 (Created 2014.06.26)
AUTHORS: E. Schymanski, Dept. of Environmental Chemistry, Eawag, Switzerland
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: EL Schymanski, HP Singer, P Longree, M Loos, M Ruff, M Stravs, C Ripolles Vidal, J Hollender (2014) Environ. Sci. Technol. 48:1811-1818. DOI:10.1021/es4044374. Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry
COMMENT: TENTATIVELY IDENTIFIED SPECTRUM ONLY!!!!!!!!!
COMMENT: Extracted (without noise removal) from HAL_N: mz295_14_rt16_23_HCD60_C10-DATS
COMMENT: CONFIDENCE Tentative identification: isomers possible (Level 3)

CH$NAME: C10-DATS (TENTATIVE) CH$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: C16H24SO3 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 SP$SAMPLE: LOCATION GAZ:00012936 GAZ:00113609 GAZ:00020260 GAZ:00112808 GAZ:00111676 GAZ:00020435 GAZ:00113773 GAZ:00012931 GAZ:00020374 GAZ:00020378 SP$SAMPLE: COMMENT Wastewater samples collected 10 different locations in Switzerland; details in SI of article.
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 NCE
MS$FOCUSED_ION: BASE_PEAK 295.1363 MS$FOCUSED_ION: PRECURSOR_M/Z 295.1363 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RMassBank & MOLGEN-MS/MS
PK$SPLASH: splash10-0002-0090000000-d65d8465c98442689328 PK$ANNOTATION: m/z int. formula/loss (charge omitted for clarity) 183.0123 8586 C8H7O3S/-C8H16 209.0262 17378 C10H9O3S/-C6H14 210.0356 51793 C10H10O3S/-C6H13 223.0422 12144 C11H11O3S/-C5H12 238.0663 18554 C12H14O3S/-C4H9 251.0753 6011 C13H15O3S/-C3H8 252.0824 18620 C13H16O3S/-C3H7 295.1363 4682276 C16H23O3S PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 50.3276 5425 1 61.4246 5864 1 90.2869 15761 3 183.0123 8586 2 209.0262 17378 4 210.0356 51793 11 223.0422 12144 3 237.0553 13057 3 238.0663 18554 4 242.0221 6078 1 251.0753 6011 1 252.0824 18620 4 277.2168 11295 2 295.1363 4682276 999 296.1398 15851 3 //