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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)

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: 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 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$LINK: INCHIKEY NANHIUZYPFDGJS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40891333
CH$LINK: PUBCHEM CID:14921167
SP$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$FOCUSED_ION: BASE_PEAK 297.1521
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1521
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE RMassBank & MOLGEN-MS/MS

PK$SPLASH: splash10-0002-0090000000-213c4938304c80675add
PK$ANNOTATION: m/z int. subformula/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
//

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