MassBank Record: EQ357001



 10phiC10SPC; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ357001
RECORD_TITLE: 10phiC10SPC; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
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$LINK: INCHIKEY VCKAUONIDRWIGP-UHFFFAOYSA-N
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (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$CHROMATOGRAPHY: RETENTION_TIME 10.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 343.1573 MS$FOCUSED_ION: PRECURSOR_M/Z 329.1417 MS$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-0019000000-612fa999e94a7875e3e3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0699 C4H9+ 1 57.0699 -0.47 71.0855 C5H11+ 1 71.0855 -0.38 85.1012 C6H13+ 1 85.1012 -0.2 105.0699 C8H9+ 1 105.0699 0.51 107.0494 C7H7O+ 1 107.0491 2.51 117.07 C9H9+ 1 117.0699 0.88 131.0855 C10H11+ 1 131.0855 -0.2 145.1012 C11H13+ 1 145.1012 0.02 159.1168 C12H15+ 1 159.1168 -0.42 169.0318 C8H9O2S+ 1 169.0318 -0.04 171.0102 C7H7O3S+ 1 171.011 -4.92 185.0267 C8H9O3S+ 1 185.0267 -0.17 195.0474 C10H11O2S+ 1 195.0474 -0.34 199.0424 C9H11O3S+ 1 199.0423 0.19 201.1637 C15H21+ 1 201.1638 -0.58 209.0633 C11H13O2S+ 1 209.0631 1.07 213.0581 C10H13O3S+ 1 213.058 0.37 223.0791 C12H15O2S+ 1 223.0787 1.63 227.0737 C11H15O3S+ 1 227.0736 0.34 231.0685 C10H15O4S+ 1 231.0686 -0.07 241.0894 C12H17O3S+ 1 241.0893 0.37 245.0843 C11H17O4S+ 1 245.0842 0.34 247.1148 C15H19OS+ 1 247.1151 -1.18 251.0002 C11H7O5S+ 1 251.0009 -2.63 259.0999 C12H19O4S+ 1 259.0999 0.01 265.1259 C15H21O2S+ 1 265.1257 0.73 283.1364 C15H23O3S+ 1 283.1362 0.59 293.1207 C16H21O3S+ 1 293.1206 0.4 301.1467 C15H25O4S+ 1 301.1468 -0.29 311.1311 C16H23O4S+ 1 311.1312 -0.02 329.1418 C16H25O5S+ 1 329.1417 0.24 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 57.0699 214830.3 20 71.0855 143773.2 13 85.1012 87245.8 8 105.0699 13595 1 107.0494 24798.5 2 117.07 18627.6 1 131.0855 43755.6 4 145.1012 63764.3 6 159.1168 29711.8 2 169.0318 20948.6 2 171.0102 37626.8 3 185.0267 302530.1 29 195.0474 59809 5 199.0424 375496.8 36 201.1637 69416 6 209.0633 74156.9 7 213.0581 472952 45 223.0791 18459.3 1 227.0737 466564.2 44 231.0685 25262.5 2 241.0894 195380.5 18 245.0843 23192.6 2 247.1148 43336.3 4 251.0002 695446 66 259.0999 12736.6 1 265.1259 49119.1 4 283.1364 144044.6 13 293.1207 28986.4 2 301.1467 13378.1 1 311.1311 2548579.5 245 329.1418 10371811 999 //