ACCESSION: MSBNK-PFOS_research_group-FFF00361
RECORD_TITLE: 4mPFOA; LC-ESI-QQ; MS2; CE50eV
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$NAME: 4mPFOA
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₈HF₁₅O₂
CH$EXACT_MASS: 413.97370
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)3(11,7(18,19)20)5(14,15)6(16,17)8(21,22)23/h(H,24,25)
CH$LINK: INCHIKEY RGXLMLZPWKONOH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10896597

AC$INSTRUMENT: Xevo TQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50eV
AC$CHROMATOGRAPHY: RETENTION_TIME 15.825417 min

MS$FOCUSED_ION: BASE_PEAK 118.936272
MS$FOCUSED_ION: PRECURSOR_M/Z 413
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-2901000000-2f2a7b815f66fa499138
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  68.758002 2344.781081 252
  118.623517 9311.502366 999
  363.961560 1130.337587 121
//