ACCESSION: MSBNK-Athens_Univ-AU240962
RECORD_TITLE: Perfluorotetradecanoic acid; LC-ESI-QTOF; MS2; CE: Ramp 37.1-55.7 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2409
CH$NAME: Perfluorotetradecanoic acid
CH$NAME: Perfluoromyristic acid
CH$NAME: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosafluorotetradecanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14HF27O2
CH$EXACT_MASS: 713.9545412
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h(H,42,43)
CH$LINK: CAS
376-06-7
CH$LINK: PUBCHEM
CID:67822
CH$LINK: INCHIKEY
RUDINRUXCKIXAJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
61139
CH$LINK: COMPTOX
DTXSID3059921
AC$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 Ramp 37.1-55.7 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$CHROMATOGRAPHY: RETENTION_TIME 12.842 min
AC$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 59.0133
MS$FOCUSED_ION: PRECURSOR_M/Z 712.9473
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-014i-0931000000-48fbf5641c6a1ed9d566
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9881 CFO2- 1 62.9888 -10.36
118.9924 C2F5- 2 118.9926 -1.79
168.9897 C3F7- 2 168.9894 1.88
169.9916 C2[13]CF7- 1 169.9922 -3.46
196.9859 C9F3O2- 2 196.9856 1.7
218.9858 C4F9- 3 218.9862 -1.81
268.9815 C5F11- 2 268.983 -5.58
269.9839 C4[13]CF11- 1 269.9858 -7.01
318.9818 C11F9O- 2 318.9811 2.27
368.9749 C7F15- 2 368.9766 -4.5
418.9699 C8F17- 2 418.9734 -8.37
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
62.9881 348 15
118.9924 1892 82
168.9897 22864 999
169.9916 648 28
196.9859 1760 76
218.9858 7124 311
268.9815 4200 183
269.9839 300 13
318.9818 2080 90
368.9749 1332 58
418.9699 624 27
//
