ACCESSION: MSBNK-BAFG-CSL23111011194
RECORD_TITLE: Heptadecafluoroundecanoic acid; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Heptadecafluoroundecanoic acid
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₁H₅F₁₇O₂
CH$EXACT_MASS: 492.0018
CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30)
CH$LINK: CAS 34598-33-9
CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.293 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 490.9945
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0002-3961000000-5b91876c61a4c2ce7638
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  39.0062 0.6 98
  62.9885 0.5 81
  92.995 1.3 212
  97.9976 2.1 343
  116.9968 0.5 81
  142.9957 1 163
  147.9943 6.1 999
  178.9922 0.6 98
  197.991 4.9 802
  216.991 1.6 262
  228.9898 1.4 229
  242.9804 0.8 131
  247.9888 1.4 229
  266.9884 2 327
  278.9849 1.1 180
  292.9837 1.7 278
  316.9816 2.2 360
  366.9864 0.7 114
//