ACCESSION: MSBNK-Eawag-EA292051
RECORD_TITLE: N-methylperfluorooctane 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 2920

CH$NAME: N-methylperfluorooctane sulfonamidoacetic acid
CH$NAME: N-[(Heptadecafluorooctyl)sulfonyl]-N-methylglycine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₆F₁₇NO₄S
CH$EXACT_MASS: 570.9746
CH$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(C)CC(O)=O
CH$IUPAC: InChI=1S/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31)
CH$LINK: PUBCHEM CID:22286931
CH$LINK: INCHIKEY QNDHIRFIMVNHBN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11316301
CH$LINK: COMPTOX DTXSID10624392

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 16.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 569.9676
MS$FOCUSED_ION: PRECURSOR_M/Z 569.9673
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$SPLASH: splash10-0159-0000910000-7c2bf8d6933675b648cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  168.9888 C3F7- 1 168.9894 -3.68
  218.9854 C4F9- 1 218.9862 -3.46
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  168.9888 11674 14
  218.9854 45827.7 56
  418.9726 803569.7806 999
  482.9345 538170.6304 669
  511.9607 166587.4966 207
//