ACCESSION: MSBNK-Eawag_Additional_Specs-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: Schymanski, E. L.; Singer, H. P.; Longrée, P.; Loos, M.; Ruff, M.; Stravs, M. A.; Vidal, C. R.; Hollender, J. Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry. Environmental Science & Technology 2014, 48 (3), 1811–8. DOI:10.1021/es4044374
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: C₁₆H₂₄O₃S
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
CH$LINK: COMPTOX DTXSID80891337
CH$LINK: PUBCHEM CID:101790857
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: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: WHOLE RMassBank & MOLGEN-MS/MS

PK$SPLASH: splash10-0002-0090000000-d65d8465c98442689328
PK$ANNOTATION: m/z int. subformula/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
//