MassBank Record: EQ357008



 10phiC10SPC; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ357008
RECORD_TITLE: 10phiC10SPC; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-0kvn-9400000000-2014cfde9bd905d2954d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.57 51.023 C4H3+ 1 51.0229 0.85 52.0308 C4H4+ 1 52.0308 0.35 53.0022 C3HO+ 1 53.0022 1.11 53.0386 C4H5+ 1 53.0386 0.63 53.9975 C2NO+ 1 53.9974 0.74 55.0179 C3H3O+ 1 55.0178 0.34 55.0543 C4H7+ 1 55.0542 0.97 57.0699 C4H9+ 1 57.0699 1.11 62.0151 C5H2+ 1 62.0151 -0.19 63.0229 C5H3+ 1 63.0229 -0.1 64.0308 C5H4+ 1 64.0308 0.6 65.0386 C5H5+ 1 65.0386 0.21 66.0465 C5H6+ 1 66.0464 1.49 67.0543 C5H7+ 1 67.0542 1.24 68.9793 C3HS+ 1 68.9793 -0.83 74.015 C6H2+ 1 74.0151 -0.83 75.0229 C6H3+ 1 75.0229 -0.75 76.0307 C6H4+ 1 76.0308 -0.94 77.0386 C6H5+ 1 77.0386 -0.35 78.0464 C6H6+ 1 78.0464 0.11 79.0179 C5H3O+ 1 79.0178 0.24 79.0542 C6H7+ 1 79.0542 0.04 81.0335 C5H5O+ 1 81.0335 0.36 89.0386 C7H5+ 1 89.0386 0.04 90.0465 C7H6+ 1 90.0464 1.2 91.0543 C7H7+ 1 91.0542 0.59 94.0413 C6H6O+ 1 94.0413 -0.17 95.0492 C6H7O+ 1 95.0491 0.51 97.0106 C5H5S+ 1 97.0106 -0.8 102.0464 C8H6+ 1 102.0464 -0.11 103.0542 C8H7+ 1 103.0542 0.13 104.0621 C8H8+ 1 104.0621 0.18 105.0448 C6H5N2+ 1 105.0447 0.43 107.0492 C7H7O+ 1 107.0491 0.27 108.0028 C6H4S+ 1 108.0028 -0.39 109.0108 C6H5S+ 1 109.0106 1.49 115.0543 C9H7+ 1 115.0542 0.38 116.062 C9H8+ 1 116.0621 -0.01 117.0699 C9H9+ 1 117.0699 0.03 121.0107 C7H5S+ 1 121.0106 0.6 126.0464 C10H6+ 1 126.0464 0.38 127.0542 C10H7+ 1 127.0542 -0.05 128.0621 C10H8+ 1 128.0621 0.38 129.0699 C10H9+ 1 129.0699 0.1 131.0493 C9H7O+ 1 131.0491 0.91 134.0184 C8H6S+ 1 134.0185 -0.69 141.0698 C11H9+ 1 141.0699 -0.76 145.065 C10H9O+ 1 145.0648 1.09 147.0262 C9H7S+ 1 147.0263 -0.66 152.0619 C12H8+ 1 152.0621 -1.13 155.0604 C10H7N2+ 2 155.0604 0.1 160.1253 C12H16+ 1 160.1247 3.98 171.0259 C11H7S+ 1 171.0263 -2.5 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 50.0151 187095.2 181 51.023 444010.9 431 52.0308 18892 18 53.0022 53135.5 51 53.0386 312856.8 303 53.9975 5885.9 5 55.0179 72429.1 70 55.0543 25097 24 57.0699 2955.9 2 62.0151 15603.6 15 63.0229 93025.4 90 64.0308 15951.8 15 65.0386 333433.9 323 66.0465 5374.6 5 67.0543 24950.4 24 68.9793 26194.3 25 74.015 3279.8 3 75.0229 18262.5 17 76.0307 6789.4 6 77.0386 412934.9 400 78.0464 602701.3 585 79.0179 4709.7 4 79.0542 82707.5 80 81.0335 60334 58 89.0386 352976.5 342 90.0465 59664 57 91.0543 649509.1 630 94.0413 23867.2 23 95.0492 1028777.2 999 97.0106 3360.1 3 102.0464 62628.4 60 103.0542 421384.2 409 104.0621 60990.8 59 105.0448 546930.8 531 107.0492 77798.6 75 108.0028 6563.3 6 109.0108 11051.8 10 115.0543 589682.6 572 116.062 46516.1 45 117.0699 74080.4 71 121.0107 5354.2 5 126.0464 5453.2 5 127.0542 19405.7 18 128.0621 221915.8 215 129.0699 45412.4 44 131.0493 7431.5 7 134.0184 30427.3 29 141.0698 12588.3 12 145.065 16406.7 15 147.0262 22240 21 152.0619 4435.5 4 155.0604 30014 29 160.1253 3824.9 3 171.0259 5791.5 5 //