ACCESSION: MSBNK-Eawag-EQ01146154
RECORD_TITLE: 6-2-FTAB; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-601
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 10.997 min
MS$FOCUSED_ION: BASE_PEAK 569.0784
MS$FOCUSED_ION: PRECURSOR_M/Z 569.0785
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$SPLASH: splash10-03di-9010000000-6fb7b691bfad525f4bca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -0.3
64.9703 HO2S- 1 64.9703 -0.32
82.9609 FO2S- 1 82.9609 0.19
91.9811 CH2NO2S- 1 91.9812 -1.22
92.9891 CH3NO2S- 1 92.989 0.7
120.0125 C3H6NO2S- 2 120.0125 0.08
149.0387 C4H9N2O2S- 1 149.039 -2.2
165.0702 C5H13N2O2S- 3 165.0703 -0.52
216.9886 C7F7- 5 216.9894 -3.51
228.9888 F7H4N2O2S- 6 228.9887 0.5
242.0035 C5H7F5O3S- 8 242.0042 -2.66
262.0099 C11H2F6N- 8 262.0097 0.86
266.986 C8F9- 7 266.9862 -0.7
286.9927 C8HF10- 7 286.9924 1.01
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
63.9624 747947.1 845
64.9703 883671.7 999
82.9609 241191.3 272
91.9811 139948.3 158
92.9891 17201.9 19
120.0125 81281.8 91
149.0387 13602.9 15
165.0702 7418.9 8
216.9886 35541.2 40
228.9888 20216.6 22
242.0035 43410.1 49
262.0099 28406.3 32
266.986 240049.1 271
286.9927 75627.6 85
//
