MassBank Record: EQ357101



 8phiC8SPC; 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: EQ357101
RECORD_TITLE: 8phiC8SPC; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$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 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$SPLASH: splash10-0udi-0129000000-9baf5d50cee463645338 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0699 C4H9+ 1 57.0699 -0.47 59.0491 C3H7O+ 1 59.0491 -1.04 69.0698 C5H9+ 1 69.0699 -0.97 71.0855 C5H11+ 1 71.0855 -0.52 107.0493 C7H7O+ 1 107.0491 1.2 117.0698 C9H9+ 1 117.0699 -0.48 131.0855 C10H11+ 1 131.0855 0.1 151.0211 C8H7OS+ 1 151.0212 -0.94 153.0004 C7H5O2S+ 1 153.0005 -0.31 165.0369 C9H9OS+ 1 165.0369 0.29 171.0103 C7H7O3S+ 1 171.011 -4.57 172.1249 C13H16+ 1 172.1247 1.27 173.1326 C13H17+ 1 173.1325 0.42 179.0526 C10H11OS+ 1 179.0525 0.27 181.0318 C9H9O2S+ 1 181.0318 -0.04 185.0267 C8H9O3S+ 1 185.0267 0.15 195.0472 C10H11O2S+ 1 195.0474 -1.32 199.0424 C9H11O3S+ 1 199.0423 0.19 201.0732 C13H13S+ 1 201.0732 -0.14 213.058 C10H13O3S+ 1 213.058 0.18 217.053 C9H13O4S+ 1 217.0529 0.57 219.0839 C13H15OS+ 1 219.0838 0.22 231.0687 C10H15O4S+ 1 231.0686 0.66 237.0944 C13H17O2S+ 1 237.0944 0.1 247.0789 C14H15O2S+ 1 247.0787 0.7 255.105 C13H19O3S+ 1 255.1049 0.23 265.0893 C14H17O3S+ 1 265.0893 -0.04 269.1212 C14H21O3S+ 1 269.1206 2.07 273.1155 C13H21O4S+ 1 273.1155 0.01 283.0998 C14H19O4S+ 1 283.0999 -0.23 301.1105 C14H21O5S+ 1 301.1104 0.16 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 57.0699 44339.8 3 59.0491 17514.5 1 69.0698 16590.8 1 71.0855 244154.2 21 107.0493 37451.7 3 117.0698 79686.5 6 131.0855 54591.7 4 151.0211 12781 1 153.0004 16721.3 1 165.0369 18920 1 171.0103 55763.2 4 172.1249 24281.9 2 173.1326 265851.6 22 179.0526 12884.6 1 181.0318 20889.6 1 185.0267 920563.6 79 195.0472 42652.3 3 199.0424 849020.6 73 201.0732 24892.5 2 213.058 308907 26 217.053 13977.9 1 219.0839 73583.1 6 231.0687 28032.4 2 237.0944 212766.5 18 247.0789 15826.1 1 255.105 318069.7 27 265.0893 50520.1 4 269.1212 12508.6 1 273.1155 28168.3 2 283.0998 1936546.1 166 301.1105 11586534 999 //