ACCESSION: MSBNK-Eawag-EQ501156
RECORD_TITLE: Perfluorobutylsulphonamide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]-
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 5011

CH$NAME: Perfluorobutylsulphonamide
CH$NAME: 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₂F₉NO₂S
CH$EXACT_MASS: 298.9663
CH$SMILES: C(C(C(F)(F)S(=O)(=O)N)(F)F)(C(F)(F)F)(F)F
CH$IUPAC: InChI=1S/C4H2F9NO2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H2,14,15,16)
CH$LINK: PUBCHEM CID:10958205
CH$LINK: INCHIKEY FUVKFLJWBHVMHX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9133422
CH$LINK: COMPTOX DTXSID30880251

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.295 min

MS$FOCUSED_ION: BASE_PEAK 297.9589
MS$FOCUSED_ION: PRECURSOR_M/Z 297.959
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1212487296
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 2.99.4

PK$SPLASH: splash10-004i-9000000000-0a0482653f6f7fffc329
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9623 O2S- 1 63.9624 -2.91
  77.9655 NO2S- 1 77.9655 -0.15
  78.9735 HNO2S- 1 78.9733 1.31
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  63.9623 7093118 17
  77.9655 400123168 999
  78.9735 1300657.4 3
//