MassBank Record: FFF00311



 4mPFOS; LC-ESI-QQ; MS2; CE10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00311
RECORD_TITLE: 4mPFOS; LC-ESI-QQ; MS2; CE10eV
DATE: 2016.01.19 (2012.06.12)
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$NAME: 4mPFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,2(10,11)4(14,15)7(21,22)23)3(12,13)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) CH$LINK: INCHIKEY MDEVHGNTMAPDQA-UHFFFAOYSA-N
AC$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 10eV AC$CHROMATOGRAPHY: RETENTION_TIME 15.483517 min
MS$FOCUSED_ION: BASE_PEAK 498.858612 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-1010900000-f5d097d4f2c491d8e956 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 79.834974 4359.665169 30 83.023021 4968.362072 34 98.898466 9628.963006 66 118.926340 2073.655404 14 180.190600 7279.911905 50 229.857208 17477.966227 121 268.936113 3207.710104 22 330.005346 9271.643856 64 498.892996 144796.969646 999 //

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