MassBank Record: EQ357103



 8phiC8SPC; 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: EQ357103
RECORD_TITLE: 8phiC8SPC; 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 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 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 7.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 315.1259 MS$FOCUSED_ION: PRECURSOR_M/Z 301.1104 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$SPLASH: splash10-00dr-0900000000-e86f486e02664e76413c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0149 C4H2+ 1 50.0151 -4.03 51.0228 C4H3+ 1 51.0229 -2.87 53.0021 C3HO+ 1 53.0022 -1.53 55.0178 C3H3O+ 1 55.0178 -0.93 55.0543 C4H7+ 1 55.0542 0.79 57.0699 C4H9+ 1 57.0699 0.06 58.995 C2H3S+ 1 58.995 -0.13 59.0491 C3H7O+ 1 59.0491 -0.53 63.0226 C5H3+ 1 63.0229 -4.39 67.0543 C5H7+ 1 67.0542 1.54 69.0699 C5H9+ 1 69.0699 0.19 71.0855 C5H11+ 1 71.0855 -0.1 77.0384 C6H5+ 1 77.0386 -1.77 79.0542 C6H7+ 1 79.0542 -0.34 81.0699 C6H9+ 1 81.0699 0.41 83.0491 C5H7O+ 1 83.0491 -0.5 83.0855 C6H11+ 1 83.0855 -0.68 89.0384 C7H5+ 1 89.0386 -2.21 90.0463 C7H6+ 1 90.0464 -0.68 91.0542 C7H7+ 1 91.0542 0.04 93.07 C7H9+ 1 93.0699 1.22 95.0491 C6H7O+ 1 95.0491 -0.54 95.0855 C7H11+ 1 95.0855 -0.49 97.0647 C6H9O+ 1 97.0648 -0.94 103.0542 C8H7+ 1 103.0542 -0.36 104.062 C8H8+ 1 104.0621 -0.11 105.0699 C8H9+ 1 105.0699 0.32 107.0491 C7H7O+ 1 107.0491 0.08 109.0107 C6H5S+ 1 109.0106 0.21 109.065 C7H9O+ 1 109.0648 1.55 111.0263 C6H7S+ 1 111.0263 0.29 115.0541 C9H7+ 1 115.0542 -1.45 116.0621 C9H8+ 1 116.0621 0.16 117.0699 C9H9+ 1 117.0699 0.11 118.0777 C9H10+ 1 118.0777 0.24 119.0855 C9H11+ 1 119.0855 -0.14 121.0648 C8H9O+ 1 121.0648 0.24 123.0264 C7H7S+ 1 123.0263 0.51 125.0057 C6H5OS+ 1 125.0056 0.94 128.0621 C10H8+ 1 128.0621 0.06 129.0699 C10H9+ 1 129.0699 -0.05 130.0778 C10H10+ 1 130.0777 0.83 131.0604 C8H7N2+ 2 131.0604 0.42 131.0856 C10H11+ 1 131.0855 0.48 132.057 C9H8O+ 1 132.057 0.48 132.0934 C10H12+ 1 132.0934 0.14 133.0649 C9H9O+ 1 133.0648 0.59 133.1011 C10H13+ 1 133.1012 -0.65 134.0184 C8H6S+ 1 134.0185 -0.69 135.0263 C8H7S+ 1 135.0263 0.24 135.0806 C9H11O+ 1 135.0804 1.17 137.0056 C7H5OS+ 1 137.0056 0.35 139.0212 C7H7OS+ 1 139.0212 0.13 141.0698 C11H9+ 1 141.0699 -0.33 142.0779 C11H10+ 1 142.0777 1.4 143.0855 C11H11+ 1 143.0855 0.02 144.057 C10H8O+ 1 144.057 0.16 144.0932 C11H12+ 1 144.0934 -0.98 145.0649 C10H9O+ 1 145.0648 0.4 145.0761 C9H9N2+ 2 145.076 0.24 145.1011 C11H13+ 1 145.1012 -0.32 146.0728 C10H10O+ 1 146.0726 1.05 147.0264 C9H7S+ 1 147.0263 0.56 149.042 C9H9S+ 1 149.0419 0.49 149.0961 C10H13O+ 1 149.0961 0.06 151.0213 C8H7OS+ 1 151.0212 0.38 153.0004 C7H5O2S+ 1 153.0005 -0.57 153.0703 C12H9+ 1 153.0699 2.7 154.0777 C12H10+ 1 154.0777 -0.01 155.0161 C7H7O2S+ 1 155.0161 0.08 155.0856 C12H11+ 1 155.0855 0.41 157.1011 C12H13+ 1 157.1012 -0.62 159.0805 C11H11O+ 1 159.0804 0.18 159.0917 C10H11N2+ 2 159.0917 0.47 159.1171 C12H15+ 1 159.1168 1.9 161.0419 C10H9S+ 1 161.0419 -0.48 163.0213 C9H7OS+ 1 163.0212 0.48 163.0576 C10H11S+ 1 163.0576 0.07 165.037 C9H9OS+ 1 165.0369 0.89 167.0162 C8H7O2S+ 1 167.0161 0.38 168.0934 C13H12+ 1 168.0934 0.58 169.1011 C13H13+ 1 169.1012 -0.22 170.109 C13H14+ 1 170.109 -0.01 171.0111 C7H7O3S+ 1 171.011 0.28 172.0341 C11H8S+ 1 172.0341 -0.31 172.1251 C13H16+ 1 172.1247 2.55 173.042 C11H9S+ 1 173.0419 0.48 173.1326 C13H17+ 1 173.1325 0.94 175.0574 C11H11S+ 1 175.0576 -0.9 177.0369 C10H9OS+ 1 177.0369 0.16 179.0523 C10H11OS+ 1 179.0525 -1.24 181.0318 C9H9O2S+ 1 181.0318 0.18 182.1089 C14H14+ 1 182.109 -0.45 183.1171 C14H15+ 1 183.1168 1.22 184.1247 C14H16+ 1 184.1247 0.48 185.0268 C8H9O3S+ 1 185.0267 0.42 186.0498 C12H10S+ 1 186.0498 0.09 191.1431 C13H19O+ 1 191.143 0.57 195.0475 C10H11O2S+ 1 195.0474 0.53 197.0266 C9H9O3S+ 1 197.0267 -0.31 199.0424 C9H11O3S+ 1 199.0423 0.44 201.0733 C13H13S+ 1 201.0732 0.46 201.1385 C13H17N2+ 1 201.1386 -0.57 203.0372 C8H11O4S+ 1 203.0373 -0.38 213.058 C10H13O3S+ 1 213.058 0.09 217.0529 C9H13O4S+ 1 217.0529 -0.21 219.0841 C13H15OS+ 1 219.0838 1.31 231.0684 C10H15O4S+ 1 231.0686 -0.59 247.0788 C14H15O2S+ 1 247.0787 0.42 255.1049 C13H19O3S+ 1 255.1049 -0.01 283.0997 C14H19O4S+ 1 283.0999 -0.59 301.1098 C14H21O5S+ 1 301.1104 -2.16 PK$NUM_PEAK: 112 PK$PEAK: m/z int. rel.int. 50.0149 4882.1 1 51.0228 5516.6 1 53.0021 14269.8 3 55.0178 13667 3 55.0543 41888.6 9 57.0699 161595.4 38 58.995 17165.2 4 59.0491 29357.6 6 63.0226 5135.2 1 67.0543 28894.6 6 69.0699 61660.4 14 71.0855 388095.8 91 77.0384 20732 4 79.0542 60559.8 14 81.0699 60489.4 14 83.0491 5424.6 1 83.0855 20267.9 4 89.0384 6930.9 1 90.0463 13353.3 3 91.0542 152940.8 36 93.07 35006.6 8 95.0491 6872.9 1 95.0855 7578.2 1 97.0647 27868 6 103.0542 199135.2 46 104.062 704608.8 166 105.0699 113642.5 26 107.0491 575713.7 135 109.0107 39320.5 9 109.065 4869.6 1 111.0263 118287.6 27 115.0541 21981.6 5 116.0621 106516.1 25 117.0699 531533.6 125 118.0777 194736.7 45 119.0855 17221 4 121.0648 135786.9 32 123.0264 39649.4 9 125.0057 16234.2 3 128.0621 5353 1 129.0699 27663.5 6 130.0778 131361.4 30 131.0604 71207.2 16 131.0856 631153.8 148 132.057 76244.9 17 132.0934 60959.8 14 133.0649 59435.1 14 133.1011 4760.8 1 134.0184 26911 6 135.0263 156401.6 36 135.0806 13027.9 3 137.0056 61904.6 14 139.0212 174704.2 41 141.0698 19867.4 4 142.0779 22589.3 5 143.0855 79859.7 18 144.057 4987.1 1 144.0932 12589.2 2 145.0649 16419.9 3 145.0761 25704.5 6 145.1011 29594.9 6 146.0728 21193.4 4 147.0264 30682.3 7 149.042 172922.1 40 149.0961 30692.8 7 151.0213 230189.9 54 153.0004 50259.4 11 153.0703 7580 1 154.0777 14850.2 3 155.0161 7387.1 1 155.0856 27917.8 6 157.1011 25984.6 6 159.0805 21817.1 5 159.0917 69756.5 16 159.1171 11404.7 2 161.0419 14833.8 3 163.0213 58500.7 13 163.0576 4393.3 1 165.037 49635 11 167.0162 474741 111 168.0934 85375.2 20 169.1011 4860.9 1 170.109 36383.3 8 171.0111 4236364 999 172.0341 21091.7 4 172.1251 23373.7 5 173.042 19248 4 173.1326 54909.5 12 175.0574 6944.8 1 177.0369 29090.1 6 179.0523 18768.7 4 181.0318 110698.4 26 182.1089 4975.9 1 183.1171 14190.9 3 184.1247 18327.8 4 185.0268 3931979.5 927 186.0498 57665.8 13 191.1431 13852 3 195.0475 152914.6 36 197.0266 23085.8 5 199.0424 500309.2 117 201.0733 39874 9 201.1385 58187 13 203.0372 70124.7 16 213.058 161849.2 38 217.0529 37541.3 8 219.0841 24562.5 5 231.0684 22320.7 5 247.0788 4920.4 1 255.1049 7428.2 1 283.0997 8003.6 1 301.1098 5069.4 1 //