ACCESSION: MSBNK-Eawag-EQ01146104
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 60-604
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$SPLASH: splash10-0uxr-5920000000-c3e3988de8c86677273b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0196 C2H3F2+ 1 65.0197 -1.91
68.9947 CF3+ 1 68.9947 0.44
72.0446 C3H6NO+ 1 72.0444 2.65
77.0197 C3H3F2+ 1 77.0197 0.03
95.0105 C3H2F3+ 1 95.0103 1.97
104.0706 C4H10NO2+ 1 104.0706 -0.16
113.0012 C3HF4+ 2 113.0009 3.17
145.0066 C4H5N2O2S+ 3 145.0066 -0.43
180.9873 C4H3F2N2O2S+ 3 180.9878 -2.87
212.9936 C5H4F3N2O2S+ 6 212.994 -2.14
242.985 C6H3F4N2O2S+ 5 242.9846 1.74
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
65.0196 118676.7 300
68.9947 84532 214
72.0446 30322.9 76
77.0197 49254.4 124
95.0105 55697.3 141
104.0706 394309.3 999
113.0012 37777.5 95
145.0066 37842.2 95
180.9873 40145.5 101
212.9936 133544.4 338
242.985 23680.5 59
//
