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MassBank Record: FFF00297

nPFOS; LC-ESI-QQ; MS2; CE50eV; [M-H]-

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

ACCESSION: FFF00297
RECORD_TITLE: nPFOS; LC-ESI-QQ; MS2; CE50eV; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 50eV
AC$CHROMATOGRAPHY: RETENTION_TIME 21.475849 min

MS$FOCUSED_ION: BASE_PEAK 79.963341
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004j-9300000000-b655767d89e88eb7c2b0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  79.746593 65685.367892 999
  82.732329 17908.523130 272
  98.749194 40250.892145 612
  119.062082 9831.230525 150
  129.827420 14429.739385 219
  168.918309 14111.095954 215
  180.229531 6200.487670 94
  229.521930 3685.040498 56
  277.219940 1360.492902 21
  279.883245 1398.529434 21
  394.766275 4303.884177 65
  435.052056 1683.091532 26
  499.297338 3166.319879 48
//

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