ACCESSION: MSBNK-Eawag-EQ01146151
RECORD_TITLE: 6-2-FTAB; LC-ESI-QFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-00di-0390000000-2dec51663a35b3a0c695
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.42
64.9702 HO2S- 1 64.9703 -0.79
82.9608 FO2S- 1 82.9609 -1.1
91.9812 CH2NO2S- 1 91.9812 -0.06
92.9886 CH3NO2S- 1 92.989 -3.82
102.056 C4H8NO2- 1 102.0561 -0.94
107.976 CH2NO3S- 1 107.9761 -0.37
120.0125 C3H6NO2S- 2 120.0125 -0.11
159.1133 C7H15N2O2- 2 159.1139 -3.61
163.0547 C5H11N2O2S- 3 163.0547 0.09
179.0859 C6H15N2O2S- 3 179.086 -0.56
223.0757 C7H15N2O4S- 5 223.0758 -0.57
248.9953 F13H2- 6 248.9954 -0.56
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
63.9625 18356.9 20
64.9702 12087.2 13
82.9608 20289 22
91.9812 25164.8 28
92.9886 21351.1 23
102.056 24583 27
107.976 7858.9 8
120.0125 156587.9 175
159.1133 21537.4 24
163.0547 41285.2 46
179.0859 135536.5 151
223.0757 893315.3 999
248.9953 11005 12
//
