ACCESSION: MSBNK-Eawag-EQ01145954
RECORD_TITLE: 8-2-FTCA; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]-
DATE: 2024.05.15
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11459
CH$NAME: 8-2-FTCA
CH$NAME: Decanoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-
CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H3F17O2
CH$EXACT_MASS: 477.986159076
CH$SMILES: C(C(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
CH$IUPAC: InChI=1S/C10H3F17O2/c11-3(12,1-2(28)29)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1H2,(H,28,29)
CH$LINK: PUBCHEM
CID:10994425
CH$LINK: INCHIKEY
XTBXSCIWOVSSGB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9169620
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-508
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.905 min
MS$FOCUSED_ION: BASE_PEAK 325.1842
MS$FOCUSED_ION: PRECURSOR_M/Z 476.9789
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-01ox-9215000000-52e3a5e6ae87427ae9c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9888 CFO2- 1 62.9888 0.33
68.996 CF3- 1 68.9958 4.03
92.9958 C3F3- 1 92.9958 0.85
118.993 C2F5- 1 118.9926 3.89
192.9897 C5F7- 2 192.9894 1.62
242.9863 C6F9- 2 242.9862 0.37
342.9792 C8F13- 1 342.9798 -1.82
392.9754 C9F15- 1 392.9766 -2.92
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
62.9888 91774.1 999
68.996 13390.2 145
92.9958 17549.6 191
118.993 20022.4 217
192.9897 19595.8 213
242.9863 25944.1 282
342.9792 17938.5 195
392.9754 57435.4 625
//
