MassBank Record: FFF00331



 1mPFOS; LC-ESI-QQ; MS2; CE20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00331
RECORD_TITLE: 1mPFOS; 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$NAME: 1mPFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,8(23,24)25)29(26,27)28/h(H,26,27,28) CH$LINK: INCHIKEY LYZNUCXUQHMFTA-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.679200 min
MS$FOCUSED_ION: BASE_PEAK 499.049835 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-1100900000-021b9b51fe67c2daf33a PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 98.701778 35845.843047 205 118.615081 1268.146786 7 169.058700 22441.732862 128 219.185242 13769.154828 79 268.848915 6482.339580 37 341.847503 1499.545343 9 367.165538 8558.408649 49 384.697806 11061.155005 63 418.785068 31875.007958 182 452.774036 6295.929391 36 498.896255 174746.351568 999 //