ACCESSION: MSBNK-PFOS_research_group-FFF00325
RECORD_TITLE: 2mPFOS; LC-ESI-QQ; MS2; CE20eV
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$NAME: 2mPFOS
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₈HF₁₇O₃S
CH$EXACT_MASS: 499.93749
CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,8(24,25)29(26,27)28)2(10,11)3(12,13)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28)
CH$LINK: INCHIKEY QNLVHHDMJVQEDV-UHFFFAOYSA-N

AC$INSTRUMENT: Xevo TQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20eV
AC$CHROMATOGRAPHY: RETENTION_TIME 15.362766 min

MS$FOCUSED_ION: BASE_PEAK 499.049835
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-1300900000-f1251a09317f9073f183
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  79.712831 4301.649128 58
  97.192518 2624.184885 35
  98.732404 7952.422551 107
  130.162265 2918.675280 39
  169.064526 27766.063703 373
  419.111415 2783.786024 37
  498.834542 74356.196381 999
//