ACCESSION: MSBNK-PFOS_research_group-FFF00355
RECORD_TITLE: 5mPFOA; 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$NAME: 5mPFOA
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₈HF₁₅O₂
CH$EXACT_MASS: 413.97370
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)5(14,15)3(11,7(18,19)20)6(16,17)8(21,22)23/h(H,24,25)
CH$LINK: INCHIKEY HDWNCRCOUUAYQG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50896596

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 15.664550 min

MS$FOCUSED_ION: BASE_PEAK 118.744919
MS$FOCUSED_ION: PRECURSOR_M/Z 413
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014l-0900000000-b68d3e30dd0be5203d1b
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
118.775115 2396.228351 999
194.701446 1970.797785 822
//