MassBank Record: EQ357158



 8phiC8SPC; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ357158
RECORD_TITLE: 8phiC8SPC; LC-ESI-QFT; MS2; CE: 150; 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 3571

CH$NAME: 8phiC8SPC CH$NAME: Octacarboxy sulfophenyl carboxylic acid CH$NAME: 8-(4-sulfophenyl)octanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H20O5S CH$EXACT_MASS: 300.10314 CH$SMILES: OS(=O)(=O)c1ccc(CCCCCCCC(=O)O)cc1 CH$IUPAC: InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) CH$LINK: PUBCHEM 53987276 CH$LINK: INCHIKEY KCKCVKAROJRVBA-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal) AC$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 8.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 299.0956 MS$FOCUSED_ION: PRECURSOR_M/Z 299.0959 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$SPLASH: splash10-004i-9000000000-2734b4958f8f1c5a75b8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.9625 O2S- 1 63.9624 0.64 65.0398 C5H5- 1 65.0397 2.1 79.9574 O3S- 1 79.9574 0.71 80.9651 HO3S- 1 80.9652 -0.6 91.0554 C7H7- 1 91.0553 0.73 93.0346 C6H5O- 1 93.0346 0.23 117.0346 C8H5O- 1 117.0346 0.1 119.0503 C8H7O- 1 119.0502 0.27 155.9889 C6H4O3S- 1 155.9887 1.52 170.0044 C7H6O3S- 1 170.0043 0.51 183.0122 C8H7O3S- 1 183.0121 0.5 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 63.9625 6173656 53 65.0398 130899.5 1 79.9574 114270176 999 80.9651 1735230.4 15 91.0554 207132.5 1 93.0346 978615 8 117.0346 234877.1 2 119.0503 5177189 45 155.9889 284444 2 170.0044 401668.3 3 183.0122 457584.5 4 //