ACCESSION: MSBNK-Eawag-EQ01146152
RECORD_TITLE: 6-2-FTAB; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-03di-8920400000-d018040e0569f7bbc236
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -0.24
64.9703 HO2S- 1 64.9703 -0.21
82.9609 FO2S- 1 82.9609 0.28
91.9811 CH2NO2S- 1 91.9812 -0.56
92.9891 CH3NO2S- 1 92.989 1.19
102.0561 C4H8NO2- 1 102.0561 0.25
107.9764 CH2NO3S- 1 107.9761 2.88
108.0126 C2H6NO2S- 2 108.0125 1.24
117.9967 C3H4NO2S- 1 117.9968 -0.82
120.0124 C3H6NO2S- 2 120.0125 -0.23
149.0394 C4H9N2O2S- 3 149.039 2.2
159.1138 C7H15N2O2- 1 159.1139 -0.83
163.0546 C5H11N2O2S- 3 163.0547 -0.65
164.0622 C5H12N2O2S- 2 164.0625 -1.56
165.0702 C5H13N2O2S- 3 165.0703 -0.52
179.086 C6H15N2O2S- 3 179.086 -0.05
223.0757 C7H15N2O4S- 5 223.0758 -0.51
242.0042 C5H7F5O3S- 8 242.0042 0.05
248.9953 F13H2- 6 248.9954 -0.62
262.0096 C11H2F6N- 8 262.0097 -0.19
266.9864 C8F9- 7 266.9862 0.67
282.0168 C11H3F7N- 10 282.0159 3.15
367.0862 C13H12F9N2- 10 367.0862 -0.01
410.973 C8H4F13O2S- 4 410.973 -0.09
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
63.9624 197288.1 341
64.9703 323551.5 559
82.9609 133567.8 231
91.9811 305523.1 528
92.9891 84150.5 145
102.0561 49318.7 85
107.9764 20094.4 34
108.0126 38138.7 66
117.9967 12078.4 20
120.0124 510963.3 884
149.0394 17916.9 31
159.1138 25121.7 43
163.0546 306841.3 531
164.0622 18581.4 32
165.0702 27254.8 47
179.086 132651.2 229
223.0757 121570 210
242.0042 10754.1 18
248.9953 80204.6 138
262.0096 43823.4 75
266.9864 18198.3 31
282.0168 69583.6 120
367.0862 23006.7 39
410.973 577254.2 999
//
