MassBank Record: FFF00293

Home Search Record Index

nPFOS; LC-ESI-QQ; MS2; CE10eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: FFF00293
RECORD_TITLE: nPFOS; LC-ESI-QQ; MS2; CE10eV; [M-H]-
DATE: 2016.01.19 (Created 2012.06.11)
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$NAME: nPFOS
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF17O3S
CH$EXACT_MASS: 499.93749
CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)
CH$LINK: CAS 4021-47-0(as Na salt)
CH$LINK: INCHIKEY YFSUTJLHUFNCNZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3031864

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 21.636700 min

MS$FOCUSED_ION: BASE_PEAK 498.731171
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-1000900000-ebe328410baa7c66d51e
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  79.809967 26155.364719 64
  83.034583 13433.327174 33
  84.834284 2991.581143 7
  98.732131 11337.485133 28
  118.942935 2951.962334 7
  134.888485 2326.011867 6
  168.861255 8141.812741 20
  179.928220 1267.172572 3
  218.668428 2027.849315 5
  229.877946 1776.761568 4
  278.097760 1269.546421 3
  358.337939 1250.940574 3
  499.018601 408207.417923 999
//