MassBank Record: FFF00322



 3mPFOS; LC-ESI-QQ; MS2; CE50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00322
RECORD_TITLE: 3mPFOS; LC-ESI-QQ; MS2; CE50eV
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$NAME: 3mPFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) CH$LINK: INCHIKEY CCEVPOURSCMDRL-UHFFFAOYSA-N
AC$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 50eV AC$CHROMATOGRAPHY: RETENTION_TIME 14.960700 min
MS$FOCUSED_ION: BASE_PEAK 79.708176 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-9410000000-b8d76a195ff7c57f9e6d PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 68.865815 6016.797655 184 79.863981 29743.091405 911 83.010253 13263.132836 406 98.667440 22103.915433 677 118.688522 3362.791548 103 129.877792 32611.740472 999 169.263893 3438.903389 105 260.571812 7782.455650 238 280.014165 4228.842834 130 354.737251 6540.436775 200 411.279592 1272.293148 39 489.181662 996.855473 31 //