ACCESSION: MSBNK-Eawag-EQ01168252
RECORD_TITLE: ADV-N5; 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 11682
CH$NAME: ADV-N5
CH$NAME: 2-Chloro-perfluoroethercarboxylate congener 0,4
CH$NAME: 2-[1-[1-[1-[1-(2-chloro-1,1,2,3,3,3-hexafluoropropoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17HClF32O7
CH$EXACT_MASS: 959.889983092
CH$SMILES: C(=O)(C(OC(C(OC(C(OC(C(OC(C(OC(C(C(F)(F)F)(F)Cl)(F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)O
CH$IUPAC: InChI=1S/C17HClF32O7/c18-3(21,8(26,27)28)13(41,42)57-17(49,50)7(25,12(38,39)40)56-16(47,48)6(24,11(35,36)37)55-15(45,46)5(23,10(32,33)34)54-14(43,44)4(22,9(29,30)31)53-2(19,20)1(51)52/h(H,51,52)
CH$LINK: PUBCHEM
CID:169447946
CH$LINK: INCHIKEY
HWPVWYVBOOKNTN-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 99-999
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.648 min
MS$FOCUSED_ION: BASE_PEAK 958.8827
MS$FOCUSED_ION: PRECURSOR_M/Z 958.8827
MS$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: splash10-0159-0149040000-7bc68e040c27cd974d18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
184.9842 C3F7O- 1 184.9843 -0.23
200.9546 C3ClF6O- 1 200.9547 -0.47
366.9398 C6ClF12O2- 3 366.9401 -0.82
532.9253 C9ClF18O3- 3 532.9254 -0.2
533.9301 C2ClF25- 3 533.9295 1.19
698.9107 C12ClF24O4- 4 698.9107 -0.1
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
184.9842 15761168 144
200.9546 49157564 449
366.9398 109239432 999
532.9253 49760560 455
533.9301 1174599 10
698.9107 2331392.2 21
//
