MassBank Record: EQ357003



 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: EQ357003
RECORD_TITLE: 10phiC10SPC; LC-ESI-QFT; MS2; CE: 45; 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$LINK: INCHIKEY VCKAUONIDRWIGP-UHFFFAOYSA-N CH$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 POSITIVE 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 10.8 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$SPLASH: splash10-0079-1900000000-b60fa14a09825b9c8a27 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 0.55 55.0178 C3H3O+ 1 55.0178 -0.38 55.0542 C4H7+ 1 55.0542 0.24 57.0699 C4H9+ 1 57.0699 0.41 58.995 C2H3S+ 1 58.995 -0.3 67.0542 C5H7+ 1 67.0542 -0.1 69.0335 C4H5O+ 1 69.0335 -0.45 69.0699 C5H9+ 1 69.0699 -0.1 71.0855 C5H11+ 1 71.0855 -0.1 77.0386 C6H5+ 1 77.0386 -0.35 78.0464 C6H6+ 1 78.0464 -0.02 79.0542 C6H7+ 1 79.0542 0.04 81.0699 C6H9+ 1 81.0699 -0.08 83.0492 C5H7O+ 1 83.0491 0.71 83.0855 C6H11+ 1 83.0855 0.16 85.1012 C6H13+ 1 85.1012 -0.2 89.0384 C7H5+ 1 89.0386 -1.98 90.0464 C7H6+ 1 90.0464 0.2 91.0542 C7H7+ 1 91.0542 0.26 93.0699 C7H9+ 1 93.0699 0.36 95.0494 C6H7O+ 1 95.0491 2.3 95.0856 C7H11+ 1 95.0855 0.35 97.1015 C7H13+ 1 97.1012 2.92 103.0542 C8H7+ 1 103.0542 -0.26 104.062 C8H8+ 1 104.0621 -0.21 105.0699 C8H9+ 1 105.0699 0.32 107.0491 C7H7O+ 1 107.0491 0.08 109.0107 C6H5S+ 1 109.0106 0.39 109.1012 C8H13+ 1 109.1012 0.67 111.0264 C6H7S+ 1 111.0263 0.74 115.0544 C9H7+ 1 115.0542 1.33 116.062 C9H8+ 1 116.0621 -0.01 117.0699 C9H9+ 1 117.0699 0.11 118.0777 C9H10+ 1 118.0777 -0.18 119.0857 C9H11+ 1 119.0855 1.45 121.0648 C8H9O+ 1 121.0648 -0.26 121.1014 C9H13+ 1 121.1012 1.51 123.0263 C7H7S+ 1 123.0263 -0.39 125.0058 C6H5OS+ 1 125.0056 2.3 128.0621 C10H8+ 1 128.0621 0.06 129.0699 C10H9+ 1 129.0699 -0.13 130.0778 C10H10+ 1 130.0777 0.6 131.0606 C8H7N2+ 2 131.0604 1.41 131.0856 C10H11+ 1 131.0855 0.48 132.0573 C9H8O+ 1 132.057 2.53 132.0934 C10H12+ 1 132.0934 0.36 133.0648 C9H9O+ 1 133.0648 -0.31 134.0186 C8H6S+ 1 134.0185 0.65 135.0263 C8H7S+ 1 135.0263 0.02 137.0057 C7H5OS+ 1 137.0056 0.86 139.0213 C7H7OS+ 1 139.0212 0.34 141.0696 C11H9+ 1 141.0699 -1.82 142.0779 C11H10+ 1 142.0777 1.4 143.0856 C11H11+ 1 143.0855 0.79 144.0935 C11H12+ 1 144.0934 0.82 145.1012 C11H13+ 1 145.1012 0.23 146.0727 C10H10O+ 1 146.0726 0.5 146.1093 C11H14+ 1 146.109 1.9 147.0264 C9H7S+ 1 147.0263 0.76 147.0806 C10H11O+ 1 147.0804 0.81 148.0341 C9H8S+ 1 148.0341 -0.36 149.0057 C8H5OS+ 1 149.0056 0.66 149.042 C9H9S+ 1 149.0419 0.28 149.0962 C10H13O+ 1 149.0961 1 150.0141 C8H6OS+ 1 150.0134 4.55 151.0212 C8H7OS+ 1 151.0212 0.18 153.0005 C7H5O2S+ 1 153.0005 0.22 154.078 C12H10+ 1 154.0777 1.68 155.0163 C7H7O2S+ 1 155.0161 1.44 155.0854 C12H11+ 1 155.0855 -0.75 156.0934 C12H12+ 1 156.0934 0.05 157.1012 C12H13+ 1 157.1012 0.4 158.1089 C12H14+ 1 158.109 -0.45 159.0917 C10H11N2+ 2 159.0917 -0.03 159.1168 C12H15+ 1 159.1168 0.15 160.1248 C12H16+ 1 160.1247 0.74 161.0421 C10H9S+ 1 161.0419 0.88 161.0964 C11H13O+ 1 161.0961 1.98 163.0214 C9H7OS+ 1 163.0212 1.15 163.0575 C10H11S+ 1 163.0576 -0.29 163.112 C11H15O+ 1 163.1117 1.34 165.0369 C9H9OS+ 1 165.0369 0.47 167.0162 C8H7O2S+ 1 167.0161 0.44 169.032 C8H9O2S+ 1 169.0318 1.08 169.1013 C13H13+ 1 169.1012 0.67 171.0111 C7H7O3S+ 1 171.011 0.28 172.0343 C11H8S+ 1 172.0341 0.91 173.042 C11H9S+ 1 173.0419 0.3 173.1073 C11H13N2+ 2 173.1073 -0.32 177.0367 C10H9OS+ 1 177.0369 -0.8 179.0523 C10H11OS+ 1 179.0525 -1.24 181.0318 C9H9O2S+ 1 181.0318 0.13 183.048 C9H11O2S+ 1 183.0474 3.24 185.0268 C8H9O3S+ 1 185.0267 0.48 187.0575 C12H11S+ 1 187.0576 -0.36 187.1232 C12H15N2+ 2 187.123 0.99 191.0525 C11H11OS+ 1 191.0525 -0.27 195.0475 C10H11O2S+ 1 195.0474 0.37 196.1246 C15H16+ 1 196.1247 -0.37 197.027 C9H9O3S+ 1 197.0267 1.41 199.0424 C9H11O3S+ 1 199.0423 0.34 203.0375 C8H11O4S+ 1 203.0373 1.05 205.0683 C12H13OS+ 1 205.0682 0.52 209.0631 C11H13O2S+ 1 209.0631 0.06 211.0415 C10H11O3S+ 1 211.0423 -3.8 213.0581 C10H13O3S+ 1 213.058 0.46 217.0531 C9H13O4S+ 1 217.0529 0.8 223.0785 C12H15O2S+ 1 223.0787 -1.2 227.0738 C11H15O3S+ 1 227.0736 0.7 231.0683 C10H15O4S+ 1 231.0686 -1.11 241.0894 C12H17O3S+ 1 241.0893 0.28 245.0846 C11H17O4S+ 1 245.0842 1.77 247.1152 C15H19OS+ 1 247.1151 0.47 PK$NUM_PEAK: 113 PK$PEAK: m/z int. rel.int. 53.0022 16186.3 5 55.0178 4196.6 1 55.0542 61423.2 22 57.0699 1077972.5 387 58.995 6929.5 2 67.0542 71924 25 69.0335 6683.8 2 69.0699 61771.3 22 71.0855 257606.3 92 77.0386 18572.9 6 78.0464 3706.1 1 79.0542 41210.3 14 81.0699 60242.9 21 83.0492 5838.6 2 83.0855 19705.3 7 85.1012 99799 35 89.0384 3882.5 1 90.0464 7253.8 2 91.0542 145512.2 52 93.0699 25639.6 9 95.0494 5295.5 1 95.0856 78379.2 28 97.1015 13989.6 5 103.0542 114199 41 104.062 327196.5 117 105.0699 96642.5 34 107.0491 283258.3 101 109.0107 75621.4 27 109.1012 46007.2 16 111.0264 59990.2 21 115.0544 17173.7 6 116.062 68279.4 24 117.0699 350008.4 125 118.0777 129071.1 46 119.0857 15398.8 5 121.0648 85887 30 121.1014 4966.8 1 123.0263 41467.8 14 125.0058 16390.5 5 128.0621 16943.1 6 129.0699 88950.6 32 130.0778 182525.2 65 131.0606 32626.2 11 131.0856 415394.3 149 132.0573 7832.5 2 132.0934 73733.7 26 133.0648 26277.7 9 134.0186 31186.5 11 135.0263 179092.6 64 137.0057 73046.6 26 139.0213 99148.9 35 141.0696 3373.7 1 142.0779 18016.2 6 143.0856 52258.5 18 144.0935 185463.2 66 145.1012 403669.5 145 146.0727 21174 7 146.1093 26102.5 9 147.0264 36252.1 13 147.0806 40360.6 14 148.0341 25018.9 9 149.0057 20912.1 7 149.042 215632.6 77 149.0962 35876.8 12 150.0141 5108.4 1 151.0212 258339 92 153.0005 205143.7 73 154.078 3836.6 1 155.0163 5819 2 155.0854 3607.1 1 156.0934 27011.1 9 157.1012 7492.5 2 158.1089 39242.1 14 159.0917 102399.7 36 159.1168 79092.5 28 160.1248 4251.6 1 161.0421 33346 12 161.0964 3641.4 1 163.0214 26474.7 9 163.0575 84673.1 30 163.112 12297.2 4 165.0369 146292.4 52 167.0162 317851 114 169.032 28200.8 10 169.1013 4733.6 1 171.0111 2741074.5 986 172.0343 21541.7 7 173.042 47384.7 17 173.1073 39351.6 14 177.0367 31280.6 11 179.0523 28126.9 10 181.0318 76210.7 27 183.048 5699.7 2 185.0268 2775709.2 999 187.0575 31245 11 187.1232 7141 2 191.0525 70146.7 25 195.0475 151093.7 54 196.1246 5467.7 1 197.027 16732.7 6 199.0424 383189 137 203.0375 36867.8 13 205.0683 33087.6 11 209.0631 70614.4 25 211.0415 5207.9 1 213.0581 197491.2 71 217.0531 24989.1 8 223.0785 6959.9 2 227.0738 55926.9 20 231.0683 25924.1 9 241.0894 16511.4 5 245.0846 14122.6 5 247.1152 6177.9 2 //

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