ACCESSION: MSBNK-Eawag-EQ00273053
RECORD_TITLE: N-MeFOSA; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]-
DATE: 2024.05.15
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 2730

CH$NAME: N-MeFOSA
CH$NAME: Heptadecafluoro-N-methyloctanesulphonamide
CH$NAME: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyloctane-1-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₄F₁₇NO₂S
CH$EXACT_MASS: 512.969129108
CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3
CH$LINK: PUBCHEM CID:3034468
CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2298910

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-543
AC$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 14.446 min

MS$FOCUSED_ION: BASE_PEAK 601.9938
MS$FOCUSED_ION: PRECURSOR_M/Z 511.9619
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 3.15.1.1

PK$SPLASH: splash10-02t9-5900000000-afffac53fb15d6f6ffde
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9626 O2S- 1 63.9624 2.92
  64.9703 HO2S- 1 64.9703 0.85
  82.9607 FO2S- 1 82.9609 -1.28
  111.9872 CH3FNO2S- 1 111.9874 -1.62
  118.9927 C2F5- 1 118.9926 1
  168.9894 C3F7- 1 168.9894 0.05
  218.9853 C4F9- 1 218.9862 -4.09
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  63.9626 56192.8 83
  64.9703 451233.1 673
  82.9607 116880.3 174
  111.9872 136455.4 203
  118.9927 235802 351
  168.9894 669386.4 999
  218.9853 109504.1 163
//