ACCESSION: MSBNK-Eawag-EQ357153
RECORD_TITLE: 8phiC8SPC; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0002-0190000000-7382e95acf3b405826aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9574 O3S- 1 79.9574 -0.17
  80.9652 HO3S- 1 80.9652 0.27
  170.0044 C7H6O3S- 1 170.0043 0.51
  183.0119 C8H7O3S- 1 183.0121 -1.09
  184.0201 C8H8O3S- 1 184.02 0.52
  201.9942 C7H6O5S- 1 201.9941 0.08
  217.1235 C14H17O2- 1 217.1234 0.54
  235.1339 C14H19O3- 1 235.134 -0.33
  255.1058 C13H19O3S- 1 255.106 -1.13
  281.0853 C14H17O4S- 1 281.0853 -0.01
  299.0958 C14H19O5S- 1 299.0959 -0.23
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  79.9574 6701286 24
  80.9652 386624.1 1
  170.0044 41450400 150
  183.0119 1607441.6 5
  184.0201 454311.7 1
  201.9942 644697.9 2
  217.1235 971157.5 3
  235.1339 757574.4 2
  255.1058 525147.9 1
  281.0853 13137700 47
  299.0958 274720384 999
//