MassBank Record: EQ357053



 10phiC10SPC; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ357053
RECORD_TITLE: 10phiC10SPC; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3570

CH$NAME: 10phiC10SPC CH$NAME: Decacarboxy sulfophenyl carboxylic acid CH$NAME: 10-(4-sulfophenyl)octanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H24O5S CH$EXACT_MASS: 328.13444 CH$SMILES: OS(=O)(=O)c1ccc(CCCCCCCCCC(=O)O)cc1 CH$IUPAC: InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) CH$LINK: INCHIKEY VCKAUONIDRWIGP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80891332
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 327.1268 MS$FOCUSED_ION: PRECURSOR_M/Z 327.1272 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-004i-0109000000-0fda0123afc257f55546 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.9573 O3S- 1 79.9574 -0.29 170.0043 C7H6O3S- 1 170.0043 0.1 183.0119 C8H7O3S- 1 183.0121 -1.58 184.0197 C8H8O3S- 1 184.02 -1.54 197.0281 C9H9O3S- 1 197.0278 1.78 201.9942 C7H6O5S- 1 201.9941 0.23 245.1547 C16H21O2- 1 245.1547 -0.01 263.1663 C16H23O3- 1 263.1653 3.77 283.1374 C15H23O3S- 1 283.1373 0.07 309.1166 C16H21O4S- 1 309.1166 0.05 327.1271 C16H23O5S- 1 327.1272 -0.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 79.9573 6379754 20 170.0043 38137520 124 183.0119 2331105.5 7 184.0197 345686.8 1 197.0281 389180.6 1 201.9942 869651.8 2 245.1547 1579698.6 5 263.1663 475626.4 1 283.1374 1598447.2 5 309.1166 19272478 63 327.1271 305577216 999 //

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