MassBank Record: FFF00321



 3mPFOS; LC-ESI-QQ; MS2; CE40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00321
RECORD_TITLE: 3mPFOS; LC-ESI-QQ; MS2; CE40eV
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 40eV AC$CHROMATOGRAPHY: RETENTION_TIME 15.000967 min
MS$FOCUSED_ION: BASE_PEAK 80.027122 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-5940100000-2272fc42949f248513d8 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 63.948324 2378.407099 65 68.900404 2618.430960 72 79.865953 29046.666353 795 82.665711 2920.625189 80 99.069947 14799.731969 405 118.998553 6873.309902 188 129.747507 36479.890724 999 146.681890 8387.749583 230 168.827968 19401.229521 531 180.276627 8238.625841 226 229.647750 10532.895531 288 261.398542 5775.330242 158 270.836810 7600.281024 208 280.017783 16483.782750 451 364.354835 1966.767112 54 372.393938 2103.675891 58 462.404832 4415.731252 121 498.929479 10317.193804 283 //