MassBank Record: FFF00325



 2mPFOS; LC-ESI-QQ; MS2; CE20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00325
RECORD_TITLE: 2mPFOS; LC-ESI-QQ; MS2; CE20eV
DATE: 2016.01.19 (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 //