ACCESSION: MSBNK-Eawag-EQ357154
RECORD_TITLE: 8phiC8SPC; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
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 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$LINK: PUBCHEM
CID:53987276
CH$LINK: INCHIKEY
KCKCVKAROJRVBA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00891334
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (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$CHROMATOGRAPHY: RETENTION_TIME 8.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 299.0956
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0959
MS$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: splash10-00di-1940000000-6ac7e3bb3735c15af13f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.17
79.9574 O3S- 1 79.9574 0.46
80.9652 HO3S- 1 80.9652 0.27
106.0425 C7H6O- 1 106.0424 1.1
132.058 C9H8O- 1 132.0581 -0.4
155.9888 C6H4O3S- 1 155.9887 0.75
170.0044 C7H6O3S- 1 170.0043 0.33
171.0123 C7H7O3S- 1 171.0121 1.12
183.0121 C8H7O3S- 1 183.0121 -0.21
184.02 C8H8O3S- 1 184.02 0.36
197.0277 C9H9O3S- 1 197.0278 -0.4
201.9942 C7H6O5S- 1 201.9941 0.43
211.0437 C10H11O3S- 1 211.0434 1.29
217.1234 C14H17O2- 1 217.1234 0.03
225.0591 C11H13O3S- 1 225.0591 -0.13
235.1341 C14H19O3- 1 235.134 0.65
239.0744 C12H15O3S- 1 239.0747 -1.25
255.1063 C13H19O3S- 1 255.106 1.14
281.0853 C14H17O4S- 1 281.0853 0.09
299.0961 C14H19O5S- 1 299.0959 0.71
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
63.9625 753120.6 4
79.9574 24481070 133
80.9652 1806492.6 9
106.0425 379808.5 2
132.058 207901.3 1
155.9888 714142.2 3
170.0044 183337488 999
171.0123 451731.2 2
183.0121 13179970 71
184.02 1205859.5 6
197.0277 1516401.1 8
201.9942 3315244 18
211.0437 464979.3 2
217.1234 1449145 7
225.0591 196952 1
235.1341 773802.4 4
239.0744 293005.8 1
255.1063 809919.8 4
281.0853 14456870 78
299.0961 75648168 412
//
