ACCESSION: MSBNK-Eawag-EQ357056
RECORD_TITLE: 10phiC10SPC; LC-ESI-QFT; MS2; CE: 90; 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 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 NEGATIVE
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 10.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 327.1268
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1272
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$SPLASH: splash10-00fr-3900000000-45991cdb822264c7b98b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.64
79.9574 O3S- 1 79.9574 0.46
80.9652 HO3S- 1 80.9652 -0.35
95.0139 C5H3O2- 1 95.0139 0.6
106.0424 C7H6O- 1 106.0424 -0.03
119.0502 C8H7O- 1 119.0502 -0.15
121.0295 C7H5O2- 1 121.0295 0.22
133.0659 C9H9O- 1 133.0659 0.09
155.9888 C6H4O3S- 1 155.9887 0.62
158.9757 C5H3O4S- 1 158.9758 -0.08
170.0044 C7H6O3S- 1 170.0043 0.45
183.0121 C8H7O3S- 1 183.0121 0.01
184.0198 C8H8O3S- 1 184.02 -0.94
197.0277 C9H9O3S- 1 197.0278 -0.2
201.9942 C7H6O5S- 1 201.9941 0.23
211.0436 C10H11O3S- 1 211.0434 0.76
225.0594 C11H13O3S- 1 225.0591 1.43
239.0747 C12H15O3S- 1 239.0747 -0.04
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
63.9625 8777938 94
79.9574 50037024 536
80.9652 2230441.8 23
95.0139 422679.8 4
106.0424 1188193.1 12
119.0502 7873787 84
121.0295 348843.5 3
133.0659 726913.3 7
155.9888 3083517.5 33
158.9757 196903.2 2
170.0044 93124728 999
183.0121 31838864 341
184.0198 321190.8 3
197.0277 3320021.8 35
201.9942 2345998.2 25
211.0436 943054.8 10
225.0594 760197.2 8
239.0747 376528.1 4
//
