ACCESSION: MSBNK-Eawag-EQ357157
RECORD_TITLE: 8phiC8SPC; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 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$SPLASH: splash10-004i-9200000000-deb34c42fb4586be2e95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9625 O2S- 1 63.9624 0.8
  79.9574 O3S- 1 79.9574 0.71
  80.9652 HO3S- 1 80.9652 -0.23
  93.0346 C6H5O- 1 93.0346 0.56
  95.0141 C5H3O2- 1 95.0139 2.18
  106.0425 C7H6O- 1 106.0424 1.19
  119.0503 C8H7O- 1 119.0502 0.27
  133.0659 C9H9O- 1 133.0659 0.09
  155.9888 C6H4O3S- 1 155.9887 0.94
  170.0044 C7H6O3S- 1 170.0043 0.63
  183.0121 C8H7O3S- 1 183.0121 -0.05
  201.9947 C7H6O5S- 1 201.9941 2.86
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  63.9625 8477156 87
  79.9574 97095392 999
  80.9652 2191491.8 22
  93.0346 515154.6 5
  95.0141 159839.8 1
  106.0425 134912.4 1
  119.0503 11162022 114
  133.0659 237533.6 2
  155.9888 1513319.5 15
  170.0044 7144602.5 73
  183.0121 5491772 56
  201.9947 134072 1
//