ACCESSION: MSBNK-Athens_Univ-AU240960
RECORD_TITLE: Perfluorotetradecanoic acid; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 12.851 min
AC$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 712.9476
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$SPLASH: splash10-014i-0941000000-42eb847fcbfdc8723980
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.9931 C2F5- 2 118.9926 4.76
168.9897 C3F7- 2 168.9894 2.04
169.9914 C2[13]CF7- 1 169.9922 -4.45
196.9852 C9F3O2- 2 196.9856 -2.12
218.9854 C4F9- 3 218.9862 -3.67
268.9827 C5F11- 2 268.983 -1.07
318.9762 C6F13- 2 318.9798 -11.39
368.9749 C7F15- 2 368.9766 -4.72
418.9721 C8F17- 2 418.9734 -3.13
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
118.9931 1120 41
168.9897 26732 999
169.9914 748 27
196.9852 760 28
218.9854 11184 417
268.9827 4816 179
318.9762 3176 118
368.9749 1392 52
418.9721 656 24
//
