MassBank Record: EQ357157



 8phiC8SPC; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ357157
RECORD_TITLE: 8phiC8SPC; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal) AC$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$SPLASH: splash10-004i-9200000000-deb34c42fb4586be2e95 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.9625 O2S- 1 63.9624 0.8 79.9574 O3S- 1 79.9574 0.71 80.9652 HO3S- 1 80.9652 -0.23 93.0346 C6H5O- 1 93.0346 0.56 95.0141 C5H3O2- 1 95.0139 2.18 106.0425 C7H6O- 1 106.0424 1.19 119.0503 C8H7O- 1 119.0502 0.27 133.0659 C9H9O- 1 133.0659 0.09 155.9888 C6H4O3S- 1 155.9887 0.94 170.0044 C7H6O3S- 1 170.0043 0.63 183.0121 C8H7O3S- 1 183.0121 -0.05 201.9947 C7H6O5S- 1 201.9941 2.86 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 63.9625 8477156 87 79.9574 97095392 999 80.9652 2191491.8 22 93.0346 515154.6 5 95.0141 159839.8 1 106.0425 134912.4 1 119.0503 11162022 114 133.0659 237533.6 2 155.9888 1513319.5 15 170.0044 7144602.5 73 183.0121 5491772 56 201.9947 134072 1 //