ACCESSION: MSBNK-Athens_Univ-AU240957
RECORD_TITLE: Perfluorotetradecanoic acid; LC-ESI-QTOF; MS2; CE: 10 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 10 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$CHROMATOGRAPHY: RETENTION_TIME 12.889 min
AC$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 227.2012
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$SPLASH: splash10-014i-0000009100-f9c632f740dd4afb3a5b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
168.9887 C3F7- 2 168.9894 -3.98
218.9857 C4F9- 3 218.9862 -2.04
268.9818 C5F11- 2 268.983 -4.25
318.9759 C6F13- 2 318.9798 -12.33
368.9729 C7F15- 2 368.9766 -10.07
418.9746 C13F13O- 2 418.9747 -0.25
468.9808 C14F15O- 2 468.9715 19.79
668.9585 C13F27- 1 668.9574 1.56
669.9591 C12[13]CF27- 1 669.9602 -1.76
712.9487 C14F27O2- 1 712.9473 2.02
713.9418 C13[13]CF27O2- 1 713.9501 -11.6
713.9641 C13[13]CF27O2- 1 713.9501 19.59
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
168.9887 484 10
218.9857 620 13
268.9818 1032 22
318.9759 1112 24
368.9729 1044 22
418.9746 684 14
468.9808 360 7
668.9585 45908 999
669.9591 4680 101
712.9487 8548 186
713.9418 784 17
713.9641 964 20
//
