ACCESSION: MSBNK-Eawag-EA292151
RECORD_TITLE: N-Ethylperfluorooctane sulfonamidoacetic acid; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2921

CH$NAME: N-Ethylperfluorooctane sulfonamidoacetic acid
CH$NAME: 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₈F₁₇NO₄S
CH$EXACT_MASS: 584.9903
CH$SMILES: FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)N(CC(O)=O)CC
CH$IUPAC: InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32)
CH$LINK: CAS 1336-61-4
CH$LINK: PUBCHEM CID:18134
CH$LINK: INCHIKEY CKRXVVGETMYFIO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 17128
CH$LINK: COMPTOX DTXSID5062760

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 16.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 583.9827
MS$FOCUSED_ION: PRECURSOR_M/Z 583.983
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0159-0000920000-5ff7f0e781244221ac46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  168.9881 F4HN2O4- 3 168.9878 1.94
  218.9855 C4F9- 1 218.9862 -3.09
  268.9833 C5F11- 2 268.983 1.17
  525.9766 C10H5F17NO2S- 1 525.9775 -1.7
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  168.9881 13864.3 15
  218.9855 96643 104
  268.9833 23668.5 25
  418.9727 922276.7885 999
  482.9347 637730.6778 690
  525.9766 435324.1 471
//