ACCESSION: MSBNK-Eawag-EQ357055
RECORD_TITLE: 10phiC10SPC; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00di-1900000000-7c9b9bfc0a24ed9a8931
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.17
79.9574 O3S- 1 79.9574 0.33
80.9651 HO3S- 1 80.9652 -0.85
95.0138 C5H3O2- 1 95.0139 -0.45
106.0424 C7H6O- 1 106.0424 -0.5
119.0502 C8H7O- 1 119.0502 -0.41
133.0658 C9H9O- 1 133.0659 -0.51
155.9888 C6H4O3S- 1 155.9887 0.81
158.9756 C5H3O4S- 1 158.9758 -1.03
170.0043 C7H6O3S- 1 170.0043 -0.02
171.0121 C7H7O3S- 1 171.0121 -0.23
183.0121 C8H7O3S- 1 183.0121 -0.21
184.0199 C8H8O3S- 1 184.02 -0.29
197.0277 C9H9O3S- 1 197.0278 -0.45
201.9941 C7H6O5S- 1 201.9941 -0.16
211.0435 C10H11O3S- 1 211.0434 0.48
225.0591 C11H13O3S- 1 225.0591 0.27
239.0748 C12H15O3S- 1 239.0747 0.3
245.1547 C16H21O2- 1 245.1547 0.11
267.1063 C14H19O3S- 1 267.106 0.98
283.1372 C15H23O3S- 1 283.1373 -0.56
309.1166 C16H21O4S- 1 309.1166 -0.14
327.1272 C16H23O5S- 1 327.1272 0.16
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
63.9625 4644136.5 24
79.9574 30518302 158
80.9651 2336849 12
95.0138 325321.3 1
106.0424 1183363.2 6
119.0502 1610601.8 8
133.0658 205639.5 1
155.9888 2412369.8 12
158.9756 267814.9 1
170.0043 192788736 999
171.0121 238539.5 1
183.0121 35730616 185
184.0199 1289851.6 6
197.0277 4591501 23
201.9941 4755282.5 24
211.0435 1215706.4 6
225.0591 1639154.2 8
239.0748 708796.1 3
245.1547 349134.1 1
267.1063 266193.2 1
283.1372 261624.8 1
309.1166 2598725 13
327.1272 3968572.8 20
//
