ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00002
RECORD_TITLE: SPA-9C (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 ZUE_N: mz313_11_rt10_56_HCD60_SPA-9C
COMMENT: CONFIDENCE Tentative identification: isomers possible (Level 3)
COMMENT: Good match to 6phiC9SPC, LIT00035
CH$NAME: SPA-9C (TENTATIVE)
CH$NAME: Propyl-(pentylcarboxy)-sulfophenyl carboxylic acid
CH$NAME: 6-(4-sulfophenyl)nonanoic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C15H22O5S
CH$EXACT_MASS: 314.1188
CH$SMILES: OS(=O)(=O)c1ccc(cc1)C(CCC)CCCCC(=O)O
CH$IUPAC: InChI=1S/C15H22O5S/c1-2-5-12(6-3-4-7-15(16)17)13-8-10-14(11-9-13)21(18,19)20/h8-12H,2-7H2,1H3,(H,16,17)(H,18,19,20)
CH$LINK: INCHIKEY
OKAXESGQNYIPGL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60891335
CH$LINK: PUBCHEM
CID:133052792
SP$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$FOCUSED_ION: BASE_PEAK 313.1105
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1105
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE RMassBank & MOLGEN-MS/MS
PK$SPLASH: splash10-03di-0009000000-44d70d50d2d8515962cf
PK$ANNOTATION: m/z int. subformula/loss_(charge_omitted_for_clarity)
79.2451 5021 O3S/-C15H21O2
170.0046 9793 C7H6O3S/-C8H15O2
183.0119 292054 C8H7O3S/-C7H14O2
184.0205 51077 C8H8O3S/-C7H13O2
185.0086 18731 C8H9O3S/-C7H12O2
197.0273 452737 C9H9O3S/-C6H12O2
198.0365 41943 C9H12O3S/-C6H11O2
211.0427 20440 C10H11O3S/-C5H10O2
212.0514 11308 C10H12O3S/-C5H9O2
225.0578 8340 C11H13O3S/-C4H8O2
226.067 21933 C11H14O3S/-C4H7O2
239.0739 22565 C12H15O3S/-C3H6O2
240.0823 15750 C12H16O3S/-C3H5O2
249.1476 5480 C15H21O3/-O2S
295.0997 14684 C15H19O4S/-H2O
313.1105 7299560 C15H21O5S
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
77.3279 17019 2
77.4513 6249 1
79.2451 5021 1
79.9573 46351 6
81.9528 5111 1
170.0046 9793 1
183.0119 292054 40
184.0205 51077 7
185.0086 18731 3
197.0273 452737 62
198.0365 41943 6
211.0427 20440 3
212.0514 11308 2
225.0578 8340 1
226.067 21933 3
239.0739 22565 3
240.0823 15750 2
249.1476 5480 1
270.0605 7937 1
295.0997 14684 2
313.1105 7299560 999
314.1137 916789 125
//
