ACCESSION: MSBNK-Eawag-EQ357001
RECORD_TITLE: 10phiC10SPC; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 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$SPLASH: splash10-004i-0019000000-612fa999e94a7875e3e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.47
71.0855 C5H11+ 1 71.0855 -0.38
85.1012 C6H13+ 1 85.1012 -0.2
105.0699 C8H9+ 1 105.0699 0.51
107.0494 C7H7O+ 1 107.0491 2.51
117.07 C9H9+ 1 117.0699 0.88
131.0855 C10H11+ 1 131.0855 -0.2
145.1012 C11H13+ 1 145.1012 0.02
159.1168 C12H15+ 1 159.1168 -0.42
169.0318 C8H9O2S+ 1 169.0318 -0.04
171.0102 C7H7O3S+ 1 171.011 -4.92
185.0267 C8H9O3S+ 1 185.0267 -0.17
195.0474 C10H11O2S+ 1 195.0474 -0.34
199.0424 C9H11O3S+ 1 199.0423 0.19
201.1637 C15H21+ 1 201.1638 -0.58
209.0633 C11H13O2S+ 1 209.0631 1.07
213.0581 C10H13O3S+ 1 213.058 0.37
223.0791 C12H15O2S+ 1 223.0787 1.63
227.0737 C11H15O3S+ 1 227.0736 0.34
231.0685 C10H15O4S+ 1 231.0686 -0.07
241.0894 C12H17O3S+ 1 241.0893 0.37
245.0843 C11H17O4S+ 1 245.0842 0.34
247.1148 C15H19OS+ 1 247.1151 -1.18
251.0002 C11H7O5S+ 1 251.0009 -2.63
259.0999 C12H19O4S+ 1 259.0999 0.01
265.1259 C15H21O2S+ 1 265.1257 0.73
283.1364 C15H23O3S+ 1 283.1362 0.59
293.1207 C16H21O3S+ 1 293.1206 0.4
301.1467 C15H25O4S+ 1 301.1468 -0.29
311.1311 C16H23O4S+ 1 311.1312 -0.02
329.1418 C16H25O5S+ 1 329.1417 0.24
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
57.0699 214830.3 20
71.0855 143773.2 13
85.1012 87245.8 8
105.0699 13595 1
107.0494 24798.5 2
117.07 18627.6 1
131.0855 43755.6 4
145.1012 63764.3 6
159.1168 29711.8 2
169.0318 20948.6 2
171.0102 37626.8 3
185.0267 302530.1 29
195.0474 59809 5
199.0424 375496.8 36
201.1637 69416 6
209.0633 74156.9 7
213.0581 472952 45
223.0791 18459.3 1
227.0737 466564.2 44
231.0685 25262.5 2
241.0894 195380.5 18
245.0843 23192.6 2
247.1148 43336.3 4
251.0002 695446 66
259.0999 12736.6 1
265.1259 49119.1 4
283.1364 144044.6 13
293.1207 28986.4 2
301.1467 13378.1 1
311.1311 2548579.5 245
329.1418 10371811 999
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