MassBank Record: FFF00369

Home Search Record Index

44m2PFOA; LC-ESI-QQ; MS2; CE40eV

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: FFF00369
RECORD_TITLE: 44m2PFOA; LC-ESI-QQ; MS2; CE40eV
DATE: 2016.01.19 (Created 2012.06.13)
AUTHORS: Atsushi Yamamoto
LICENSE: CC BY-SA
COPYRIGHT: PFOS.jp
COMMENT: Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.

CH$NAME: 44m2PFOA
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF15O2
CH$EXACT_MASS: 413.97370
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)3(6(15,16)17,7(18,19)20)5(13,14)8(21,22)23/h(H,24,25)
CH$LINK: INCHIKEY UDFRHYDOIIBODA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40896601

AC$INSTRUMENT: Xevo TQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40eV
AC$CHROMATOGRAPHY: RETENTION_TIME 13.211300 min

MS$FOCUSED_ION: BASE_PEAK 68.863846
MS$FOCUSED_ION: PRECURSOR_M/Z 413
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-5394000000-573eaba5a59d25e63aac
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  68.763348 6664.674071 778
  119.166990 1645.926296 192
  168.869083 2700.380167 315
  232.628414 1776.477975 207
  269.248578 8557.020107 999
  296.331569 1508.227082 176
  320.950131 2783.801756 325
  369.084223 2618.922466 306
//