ACCESSION: MSBNK-Eawag-EQ357057
RECORD_TITLE: 10phiC10SPC; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-004i-9200000000-2ca710b932cd734a9096
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.49
79.9574 O3S- 1 79.9574 0.46
80.9651 HO3S- 1 80.9652 -0.48
91.0553 C7H7- 1 91.0553 -0.59
93.0346 C6H5O- 1 93.0346 0.23
95.0139 C5H3O2- 1 95.0139 0.07
106.0424 C7H6O- 1 106.0424 0.06
119.0502 C8H7O- 1 119.0502 0.01
132.0581 C9H8O- 1 132.0581 -0.1
133.0659 C9H9O- 1 133.0659 0.09
155.9888 C6H4O3S- 1 155.9887 0.55
158.9758 C5H3O4S- 1 158.9758 0.23
170.0044 C7H6O3S- 1 170.0043 0.27
183.0121 C8H7O3S- 1 183.0121 -0.21
195.012 C9H7O3S- 1 195.0121 -0.81
197.028 C9H9O3S- 1 197.0278 1.07
201.9937 C7H6O5S- 1 201.9941 -2.24
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
63.9625 10002205 88
79.9574 112550696 999
80.9651 2272878.5 20
91.0553 173242.9 1
93.0346 746709.2 6
95.0139 401923.9 3
106.0424 175751.6 1
119.0502 16596984 147
132.0581 178635.1 1
133.0659 738617.3 6
155.9888 1645364.6 14
158.9758 173054.4 1
170.0044 9029928 80
183.0121 8705021 77
195.012 368291.9 3
197.028 438467.2 3
201.9937 183097.5 1
//
