ACCESSION: MSBNK-PFOS_research_group-FFF00364
RECORD_TITLE: 3mPFOA; LC-ESI-QQ; MS2; CE30eV
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$NAME: 3mPFOA
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₈HF₁₅O₂
CH$EXACT_MASS: 413.97370
CH$SMILES: OC(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,7(18,19)20)4(12,13)5(14,15)6(16,17)8(21,22)23/h(H,24,25)
CH$LINK: INCHIKEY FUGOJSZHPNUCLK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90896595

AC$INSTRUMENT: Xevo TQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30eV
AC$CHROMATOGRAPHY: RETENTION_TIME 14.940583 min

MS$FOCUSED_ION: BASE_PEAK 168.785461
MS$FOCUSED_ION: PRECURSOR_M/Z 413
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0920000000-ed2cc842088f2578374c
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  107.316288 1817.540522 194
  168.795210 9345.240867 999
  280.754109 3360.830778 359
//