ACCESSION: MSBNK-Athens_Univ-AU593281
RECORD_TITLE: ADONA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M]-
DATE: 2020.04.11
AUTHORS: Georgios Gkotsis, Maria-Christina Nika, Reza Aalizadeh, Nikolaos Thomaidis
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2020 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5932
COMMENT: The reference standard is the sodium salt of ADONA: C7H1F12O4Na: Its ionic formula is [M-Na]-

CH$NAME: ADONA
CH$NAME: CID 52915299
CH$NAME: 2,2,3-Trifluoro-3-(1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₂F₁₂O₄
CH$EXACT_MASS: 377.9761
CH$SMILES: C(C(C(=O)O)(F)F)(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)F
CH$IUPAC: InChI=1S/C7H2F12O4/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19/h1H,(H,20,21)
CH$LINK: CAS 919005-14-4
CH$LINK: INCHIKEY AFDRCEOKCOUICI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:52915299

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.896 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 376.9681
MS$FOCUSED_ION: PRECURSOR_M/Z 376.9689
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0

PK$SPLASH: splash10-0udi-0090000000-5b44aedba9862a5e13d5
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
250.9759 58220 999
251.9793 764 13
//