ACCESSION: MSBNK-Athens_Univ-AU240959
RECORD_TITLE: Perfluorotetradecanoic acid; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 12.892 min
AC$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 712.9474
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$SPLASH: splash10-014i-0695100000-0ba25822265e34257ffa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.992 C2F5- 2 118.9926 -4.34
168.9897 C3F7- 2 168.9894 1.66
169.995 C2[13]CF7- 1 169.9922 16.43
196.9827 C4F7O- 2 196.9843 -8.15
218.9856 C4F9- 3 218.9862 -2.42
219.9886 C3[13]CF9- 1 219.989 -1.83
268.9816 C10F7O- 2 268.9843 -10.02
269.987 C9[13]CF7O- 1 269.9871 -0.36
318.9785 C6F13- 2 318.9798 -3.93
319.9883 C5[13]CF13- 1 319.9826 17.72
368.9749 C7F15- 2 368.9766 -4.47
369.9757 C6[13]CF15- 1 369.9794 -9.91
418.974 C8F17- 2 418.9734 1.51
419.977 C7[13]CF17- 1 419.9762 1.88
468.9674 C9F19- 2 468.9702 -5.94
518.9674 C10F21- 1 518.967 0.67
668.9595 C13F27- 1 668.9574 3.15
669.9578 C12[13]CF27- 1 669.9602 -3.69
669.9712 C12[13]CF27- 1 669.9602 16.32
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
118.992 808 35
168.9897 22940 999
169.995 656 28
196.9827 1260 54
218.9856 19560 851
219.9886 856 37
268.9816 11856 516
269.987 824 35
318.9785 10684 465
319.9883 600 26
368.9749 8240 358
369.9757 616 26
418.974 4400 191
419.977 400 17
468.9674 1820 79
518.9674 448 19
668.9595 2108 91
669.9578 360 15
669.9712 312 13
//
