ACCESSION: MSBNK-PFOS_research_group-FFF00357
RECORD_TITLE: 4mPFOA; LC-ESI-QQ; MS2; CE10eV
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10eV
AC$CHROMATOGRAPHY: RETENTION_TIME 15.785150 min

MS$FOCUSED_ION: BASE_PEAK 368.760193
MS$FOCUSED_ION: PRECURSOR_M/Z 413
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0249100000-cb614f2290f7ef2987d5
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  118.702532 16155.567720 346
  219.295297 21940.944450 470
  276.702629 2978.066752 64
  369.112553 46638.525243 999
  380.426031 2223.730915 48
  412.891643 10440.000345 224
//