MassBank Record: ETS00009



 C14-SAS (TENTATIVE); LC-ESI-ITFT; MS2; HCD60; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ETS00009
RECORD_TITLE: C14-SAS (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 WIN_N: mz277_18_rt20_90_HCD60_C14-SAS
COMMENT: CONFIDENCE Tentative identification: best match only (Level 3)

CH$NAME: C14-SAS (TENTATIVE) CH$NAME: tetradecane-7-sulfonic acid CH$COMPOUND_CLASS: N/A; Surfactant CH$FORMULA: C14H30SO3 CH$EXACT_MASS: 278.1916 CH$SMILES: O=S(=O)(O)C(CCCCCCC)CCCCCC CH$IUPAC: InChI=1S/C14H30O3S/c1-3-5-7-9-11-13-14(18(15,16)17)12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,15,16,17) CH$LINK: INCHIKEY MZBFYGYTZIZFQC-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 277.1836 MS$FOCUSED_ION: PRECURSOR_M/Z 277.1836 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RMassBank & MOLGEN-MS/MS
PK$SPLASH: splash10-004i-2090000000-2d03de34c9a7f0cf4e6f PK$ANNOTATION: m/z int. formula/loss (charge omitted for clarity) 79.9576 294534 O3S/-C14H29 80.9655 25215 HO3S/-C14H28 277.1836 1232146 C14H29O3S PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 79.9576 294534 239 80.9655 25215 20 277.1836 1232146 999 //