ACCESSION: MSBNK-Eawag-EQ357053
RECORD_TITLE: 10phiC10SPC; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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$SPLASH: splash10-004i-0109000000-0fda0123afc257f55546
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9573 O3S- 1 79.9574 -0.29
  170.0043 C7H6O3S- 1 170.0043 0.1
  183.0119 C8H7O3S- 1 183.0121 -1.58
  184.0197 C8H8O3S- 1 184.02 -1.54
  197.0281 C9H9O3S- 1 197.0278 1.78
  201.9942 C7H6O5S- 1 201.9941 0.23
  245.1547 C16H21O2- 1 245.1547 -0.01
  263.1663 C16H23O3- 1 263.1653 3.77
  283.1374 C15H23O3S- 1 283.1373 0.07
  309.1166 C16H21O4S- 1 309.1166 0.05
  327.1271 C16H23O5S- 1 327.1272 -0.3
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  79.9573 6379754 20
  170.0043 38137520 124
  183.0119 2331105.5 7
  184.0197 345686.8 1
  197.0281 389180.6 1
  201.9942 869651.8 2
  245.1547 1579698.6 5
  263.1663 475626.4 1
  283.1374 1598447.2 5
  309.1166 19272478 63
  327.1271 305577216 999
//