ACCESSION: MSBNK-Eawag-EQ01146153
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 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$SPLASH: splash10-03di-9220000000-94ca5dbce884dff6d46f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -0.12
64.9703 HO2S- 1 64.9703 -0.09
82.9608 FO2S- 1 82.9609 -0.27
91.9812 CH2NO2S- 1 91.9812 -0.06
92.9889 CH3NO2S- 1 92.989 -0.95
102.056 C4H8NO2- 1 102.0561 -0.19
108.0123 C2H6NO2S- 1 108.0125 -1.94
117.9968 C3H4NO2S- 1 117.9968 -0.17
120.0125 C3H6NO2S- 2 120.0125 -0.11
149.0394 C4H9N2O2S- 3 149.039 2.2
159.1143 C7H15N2O2- 3 159.1139 2.53
163.0546 C5H11N2O2S- 3 163.0547 -0.28
242.0033 C5H7F5O3S- 7 242.0042 -3.55
262.0098 C11H2F6N- 8 262.0097 0.51
266.9862 C8F9- 7 266.9862 -0.02
282.0168 C11H3F7N- 10 282.0159 3.15
286.9925 C8HF10- 7 286.9924 0.16
410.9733 C8H4F13O2S- 4 410.973 0.65
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
63.9624 449587.1 588
64.9703 762777.6 999
82.9608 336020.2 440
91.9812 269451.4 352
92.9889 37082.5 48
102.056 21747.1 28
108.0123 32714.9 42
117.9968 18101.1 23
120.0125 295755.1 387
149.0394 12690.5 16
159.1143 13331.9 17
163.0546 49100.1 64
242.0033 36961 48
262.0098 78110.6 102
266.9862 113379.8 148
282.0168 35455.4 46
286.9925 156257.6 204
410.9733 66241.4 86
//
