ACCESSION: MSBNK-Eawag-EQ357155
RECORD_TITLE: 8phiC8SPC; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 8.0 min
AC$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-1900000000-e9f2725c3d07aa1a3097
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.64
79.9574 O3S- 1 79.9574 0.58
80.9652 HO3S- 1 80.9652 0.14
95.0139 C5H3O2- 1 95.0139 0.18
106.0424 C7H6O- 1 106.0424 -0.41
119.0502 C8H7O- 1 119.0502 0.01
155.9888 C6H4O3S- 1 155.9887 1.13
158.9759 C5H3O4S- 1 158.9758 0.8
170.0044 C7H6O3S- 1 170.0043 0.45
171.0119 C7H7O3S- 1 171.0121 -1.69
183.0122 C8H7O3S- 1 183.0121 0.12
184.02 C8H8O3S- 1 184.02 -0.02
197.0278 C9H9O3S- 1 197.0278 -0.15
201.9942 C7H6O5S- 1 201.9941 0.38
211.0435 C10H11O3S- 1 211.0434 0.43
217.1233 C14H17O2- 1 217.1234 -0.52
225.0593 C11H13O3S- 1 225.0591 0.89
239.0748 C12H15O3S- 1 239.0747 0.09
281.0854 C14H17O4S- 1 281.0853 0.52
299.0959 C14H19O5S- 1 299.0959 0.21
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
63.9625 4779072.5 24
79.9574 34473656 179
80.9652 3030338.2 15
95.0139 237679.6 1
106.0424 1017639.6 5
119.0502 1155792.5 6
155.9888 2181914.2 11
158.9759 212457.3 1
170.0044 192208272 999
171.0119 212381.8 1
183.0122 24925852 129
184.02 862427.4 4
197.0278 2399102.2 12
201.9942 3903273.2 20
211.0435 735819.4 3
217.1233 381601.3 1
225.0593 222222.5 1
239.0748 278931.8 1
281.0854 2366468.8 12
299.0959 5115053.5 26
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