ACCESSION: MSBNK-Eawag_Additional_Specs-ET406301
RECORD_TITLE: FLE_n_374.0465_19.4; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]-
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4063

CH$NAME: FLE_n_374.0465_19.4
CH$NAME: 2-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]acetic acid
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₃H₁₁F₆NO₅
CH$EXACT_MASS: 375.0541
CH$SMILES: O=C(C1=CC(OCC(F)(F)F)=CC=C1OCC(F)(F)F)NCC(O)=O
CH$IUPAC: InChI=1S/C13H11F6NO5/c14-12(15,16)5-24-7-1-2-9(25-6-13(17,18)19)8(3-7)11(23)20-4-10(21)22/h1-3H,4-6H2,(H,20,23)(H,21,22)
CH$LINK: PUBCHEM CID:119171525
CH$LINK: INCHIKEY KSKPSRMUFZRAJJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 53642215

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.448 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 334.26
MS$FOCUSED_ION: PRECURSOR_M/Z 374.0469
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 568833.6875
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 2.99.2

PK$SPLASH: splash10-00di-0019000000-e576e7b0ddd1328291ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0249 C2H4NO2- 1 74.0248 1.67
  187.0276 C10H5NO3- 2 187.0275 0.77
  207.0338 C10H6FNO3- 2 207.0337 0.15
  242.0434 C11H7F3NO2- 2 242.0434 0.03
  270.0383 C12H7F3NO3- 2 270.0384 -0.05
  274.0339 C8H8F4NO5- 2 274.0344 -1.75
  279.0359 C10H8F3NO5- 2 279.036 -0.47
  290.044 C12H8F4NO3- 1 290.0446 -1.89
  299.0144 C11H5F6O3- 1 299.0148 -1.45
  310.0501 C12H9F5NO3- 1 310.0508 -2.22
  354.0414 C13H9F5NO5- 1 354.0406 2.04
  374.0468 C13H10F6NO5- 1 374.0469 -0.09
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  74.0249 4464.3 4
  187.0276 3945.9 4
  207.0338 80498.1 86
  242.0434 4779.7 5
  270.0383 32713.3 35
  274.0339 3132 3
  279.0359 6613.2 7
  290.044 17752.1 19
  299.0144 11141.8 11
  310.0501 3389.9 3
  354.0414 41362.5 44
  374.0468 929035.6 999
//