ACCESSION: MSBNK-Eawag-EA291954
RECORD_TITLE: Perfluorooctane sulfonamidoacetic acid; LC-ESI-ITFT; MS2; CE: 45%; 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 2919

CH$NAME: Perfluorooctane sulfonamidoacetic acid
CH$NAME: {[(heptadecafluorooctyl)sulfonyl]amino}acetic acid
CH$NAME: FOSAA
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₄F₁₇NO₄S
CH$EXACT_MASS: 556.9590
CH$SMILES: FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)NCC(O)=O
CH$IUPAC: InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30)
CH$LINK: PUBCHEM CID:10507011
CH$LINK: INCHIKEY AYLOUUCBACYHAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8682412
CH$LINK: COMPTOX DTXSID40440941

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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 15.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 555.9521
MS$FOCUSED_ION: PRECURSOR_M/Z 555.9517
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$SPLASH: splash10-014i-0900000000-e4e4ac1e18638041a900
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
168.9894 C3F7- 1 168.9894 0.05
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
168.9894 14777 999
//