MassBank Record: ETS00001



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

ACCESSION: ETS00001
RECORD_TITLE: C10-LAS (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 BIO_N: mz297_15_rt18_07_HCD60_C10-LAS
COMMENT: CONFIDENCE Tentative identification: isomers possible (Level 3)

CH$NAME: C10-LAS (TENTATIVE) CH$NAME: C10-linear alkylbenzyl sulfonate CH$NAME: 4-(decan-4-yl)benzenesulfonic acid CH$COMPOUND_CLASS: N/A; Surfactant CH$FORMULA: C16H26O3S CH$EXACT_MASS: 298.1603 CH$SMILES: OS(=O)(=O)c1ccc(cc1)C(CCC)CCCCCC CH$IUPAC: InChI=1S/C16H26O3S/c1-3-5-6-7-9-14(8-4-2)15-10-12-16(13-11-15)20(17,18)19/h10-14H,3-9H2,1-2H3,(H,17,18,19) CH$LINK: INCHIKEY NANHIUZYPFDGJS-UHFFFAOYSA-N SP$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$FOCUSED_ION: BASE_PEAK 297.1521 MS$FOCUSED_ION: PRECURSOR_M/Z 297.1521 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RMassBank & MOLGEN-MS/MS
PK$SPLASH: splash10-0002-0090000000-213c4938304c80675add PK$ANNOTATION: m/z int. formula/loss (charge omitted for clarity) 79.9569 14196 O3S/-C16H25 170.0045 30330 C7H6O3S/-C9H19 183.0119 901662 C8H7O3S/-C8H18 197.0275 24309 C9H9O3S/-C7H16 226.0667 60437 C11H14O3S/-C5H11 233.1904 22505 C16H25O/-O2S 240.0826 35372 C12H16O3S/-C4H9 297.1521 9396797 C16H25O3S PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 79.9569 14196 2 88.4503 5560 1 88.6137 12424 1 88.777 5854 1 170.0045 30330 3 183.0119 901662 96 184.0146 44949 5 197.0275 24309 3 212.0509 7159 1 225.0589 8286 1 226.0667 60437 6 227.0732 5148 1 233.1904 22505 2 239.0722 7462 1 240.0826 35372 4 295.9688 8963 1 296.6031 7367 1 296.6325 7673 1 297.1521 9396797 999 298.1552 1630169 173 //