MassBank Record: EQ357106



 8phiC8SPC; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ357106
RECORD_TITLE: 8phiC8SPC; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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$SPLASH: splash10-0pb9-4900000000-df053746d1bacfde1215 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.43 51.0229 C4H3+ 1 51.0229 -0.32 53.0022 C3HO+ 1 53.0022 0.55 53.0386 C4H5+ 1 53.0386 0.44 53.9976 C2NO+ 1 53.9974 2.22 55.0179 C3H3O+ 1 55.0178 0.16 55.0543 C4H7+ 1 55.0542 0.42 57.0699 C4H9+ 1 57.0699 0.41 58.995 C2H3S+ 1 58.995 -0.81 59.0492 C3H7O+ 1 59.0491 0.32 63.0229 C5H3+ 1 63.0229 -0.42 65.0386 C5H5+ 1 65.0386 0.05 66.0464 C5H6+ 1 66.0464 -0.33 67.0543 C5H7+ 1 67.0542 0.8 68.9793 C3HS+ 1 68.9793 0.04 69.0698 C5H9+ 1 69.0699 -0.68 71.0855 C5H11+ 1 71.0855 -0.8 77.0385 C6H5+ 1 77.0386 -0.73 78.0464 C6H6+ 1 78.0464 0.11 79.0542 C6H7+ 1 79.0542 -0.08 81.0335 C5H5O+ 1 81.0335 0.23 81.0699 C6H9+ 1 81.0699 0.16 83.0491 C5H7O+ 1 83.0491 -0.14 89.0386 C7H5+ 1 89.0386 0.04 90.0464 C7H6+ 1 90.0464 0.2 91.0543 C7H7+ 1 91.0542 0.37 93.0699 C7H9+ 1 93.0699 0.14 94.0413 C6H6O+ 1 94.0413 0.04 95.0492 C6H7O+ 1 95.0491 0.2 97.0108 C5H5S+ 1 97.0106 1.57 102.0464 C8H6+ 1 102.0464 -0.31 103.0542 C8H7+ 1 103.0542 0.23 104.0621 C8H8+ 1 104.0621 0.08 105.0448 C6H5N2+ 1 105.0447 0.34 105.0699 C8H9+ 1 105.0699 0.41 107.0491 C7H7O+ 1 107.0491 -0.01 109.0107 C6H5S+ 1 109.0106 0.76 109.0648 C7H9O+ 1 109.0648 0.26 111.0263 C6H7S+ 1 111.0263 0.2 115.0543 C9H7+ 1 115.0542 0.29 116.0621 C9H8+ 1 116.0621 0.24 117.0699 C9H9+ 1 117.0699 0.11 118.0413 C8H6O+ 1 118.0413 -0.31 118.0777 C9H10+ 1 118.0777 0.15 119.0491 C8H7O+ 1 119.0491 -0.6 119.0851 C9H11+ 1 119.0855 -3.58 120.057 C8H8O+ 1 120.057 0.36 121.0106 C7H5S+ 1 121.0106 -0.56 121.0649 C8H9O+ 1 121.0648 0.48 123.0265 C7H7S+ 1 123.0263 1.32 125.0056 C6H5OS+ 1 125.0056 0.14 128.0621 C10H8+ 1 128.0621 0.3 129.0699 C10H9+ 1 129.0699 -0.13 130.0778 C10H10+ 1 130.0777 0.68 131.0494 C9H7O+ 1 131.0491 1.67 131.0604 C8H7N2+ 2 131.0604 0.42 131.0856 C10H11+ 1 131.0855 0.33 132.057 C9H8O+ 1 132.057 -0.05 133.0647 C9H9O+ 1 133.0648 -0.76 134.0185 C8H6S+ 1 134.0185 0.06 135.0263 C8H7S+ 1 135.0263 0.02 137.0055 C7H5OS+ 1 137.0056 -0.24 139.0212 C7H7OS+ 1 139.0212 0.13 141.0699 C11H9+ 1 141.0699 0.02 142.078 C11H10+ 1 142.0777 1.96 143.0606 C9H7N2+ 2 143.0604 1.78 143.0857 C11H11+ 1 143.0855 1.21 144.0939 C11H12+ 1 144.0934 3.87 145.0647 C10H9O+ 1 145.0648 -0.91 145.101 C11H13+ 1 145.1012 -1.49 147.0262 C9H7S+ 1 147.0263 -0.46 148.0342 C9H8S+ 1 148.0341 0.39 151.0213 C8H7OS+ 1 151.0212 0.71 151.9927 C7H4O2S+ 1 151.9927 0.45 152.0617 C12H8+ 1 152.0621 -2.05 153.0699 C12H9+ 1 153.0699 -0.11 154.0779 C12H10+ 1 154.0777 1.09 155.0604 C10H7N2+ 2 155.0604 0.16 155.0855 C12H11+ 1 155.0855 0.02 159.0914 C10H11N2+ 1 159.0917 -1.54 165.0695 C13H9+ 1 165.0699 -2.4 167.0159 C8H7O2S+ 1 167.0161 -1.36 167.0855 C13H11+ 1 167.0855 -0.4 171.0111 C7H7O3S+ 1 171.011 0.17 171.026 C11H7S+ 1 171.0263 -1.86 184.0345 C12H8S+ 1 184.0341 2.32 185.042 C12H9S+ 1 185.0419 0.28 PK$NUM_PEAK: 87 PK$PEAK: m/z int. rel.int. 50.0151 23822.9 9 51.0229 45785.6 18 53.0022 24151.8 9 53.0386 332018.6 132 53.9976 3696.3 1 55.0179 73288.8 29 55.0543 95400.8 38 57.0699 38536.2 15 58.995 4509.5 1 59.0492 7035.6 2 63.0229 3701.4 1 65.0386 48283.3 19 66.0464 12753.4 5 67.0543 35906.7 14 68.9793 3729.3 1 69.0698 16184.7 6 71.0855 5503.2 2 77.0385 237057.1 94 78.0464 510127.3 203 79.0542 779894.4 311 81.0335 62775.7 25 81.0699 25620 10 83.0491 3163.8 1 89.0386 40240.8 16 90.0464 56302.1 22 91.0543 829924 331 93.0699 32090.9 12 94.0413 20601.2 8 95.0492 1356128.9 542 97.0108 27243 10 102.0464 37363.6 14 103.0542 954855.1 381 104.0621 1999580.2 799 105.0448 757877.2 303 105.0699 123620.8 49 107.0491 2498186.2 999 109.0107 74077.6 29 109.0648 4074.6 1 111.0263 41045.2 16 115.0543 432425.9 172 116.0621 241395.4 96 117.0699 698026.2 279 118.0413 5595.4 2 118.0777 71787.2 28 119.0491 5050.2 2 119.0851 3338.3 1 120.057 16248 6 121.0106 7362.4 2 121.0649 54958.4 21 123.0265 3537.2 1 125.0056 15483.4 6 128.0621 76104.6 30 129.0699 173911.7 69 130.0778 36878.5 14 131.0494 29646.6 11 131.0604 51629.9 20 131.0856 150768.4 60 132.057 13470.8 5 133.0647 17001.1 6 134.0185 104444.8 41 135.0263 21855 8 137.0055 13013.7 5 139.0212 4304.3 1 141.0699 40266.5 16 142.078 17293.1 6 143.0606 3577.8 1 143.0857 27929.5 11 144.0939 2976 1 145.0647 5458.6 2 145.101 4934.7 1 147.0262 37222.9 14 148.0342 4674.1 1 151.0213 6013.5 2 151.9927 4080.7 1 152.0617 4686.8 1 153.0699 21408 8 154.0779 5013.1 2 155.0604 3475.2 1 155.0855 17134.8 6 159.0914 11411.9 4 165.0695 5120.7 2 167.0159 6892.1 2 167.0855 14221.2 5 171.0111 481481 192 171.026 30005.8 11 184.0345 5772.8 2 185.042 14634.9 5 //