MassBank Record: FFF00323

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3mPFOS; LC-ESI-QQ; MS2; CE60eV

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

ACCESSION: FFF00323
RECORD_TITLE: 3mPFOS; LC-ESI-QQ; MS2; CE60eV
DATE: 2016.01.19 (Created 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60eV
AC$CHROMATOGRAPHY: RETENTION_TIME 15.000916 min

MS$FOCUSED_ION: BASE_PEAK 80.027122
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00o1-9510100000-6bfa3172f5dfc1d03009
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  64.031501 1983.925297 54
  76.771224 5992.088581 164
  80.044099 36543.856908 999
  83.088989 4958.232022 136
  98.931055 15916.077485 435
  118.874894 15912.850372 435
  129.812889 17558.202207 480
  168.876774 8506.485167 233
  213.828077 1388.475448 38
  244.185140 7031.635868 192
  432.813908 2292.298105 63
  498.564396 5660.011691 155
//