ACCESSION: MSBNK-Eawag-EQ01146103
RECORD_TITLE: 6-2-FTAB; 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 11461

CH$NAME: 6-2-FTAB
CH$NAME: 1-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3-(((3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfonyl)amino)-, inner salt
CH$NAME: 2-[dimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]azaniumyl]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₉F₁₃N₂O₄S
CH$EXACT_MASS: 570.085794948
CH$SMILES: C[N+](C)(CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-]
CH$IUPAC: InChI=1S/C15H19F13N2O4S/c1-30(2,8-9(31)32)6-3-5-29-35(33,34)7-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h29H,3-8H2,1-2H3
CH$LINK: PUBCHEM CID:118691
CH$LINK: INCHIKEY OKOCIUJVPQKDLL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 106068

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-604
AC$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 11.007 min

MS$FOCUSED_ION: BASE_PEAK 571.0927
MS$FOCUSED_ION: PRECURSOR_M/Z 571.0931
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$SPLASH: splash10-0udr-0900700000-ecfa5b5394c2da81e7ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0199 C2H3F2+ 1 65.0197 2.9
  72.0444 C3H6NO+ 1 72.0444 0.53
  104.0706 C4H10NO2+ 1 104.0706 -0.24
  212.9937 C5H4F3N2O2S+ 7 212.994 -1.28
  439.9982 C9H7F13NO2S+ 5 439.9984 -0.61
  468.0291 C11H11F13NO2S+ 2 468.0297 -1.41
  571.091 C15H20F13N2O4S+ 1 571.0931 -3.69
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  65.0199 38793.8 29
  72.0444 21820.5 16
  104.0706 1332269.1 999
  212.9937 62739.3 47
  439.9982 980665.6 735
  468.0291 179691.8 134
  571.091 145254.4 108
//