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MassBank Record: FFF00321

3mPFOS; LC-ESI-QQ; MS2; CE40eV

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

ACCESSION: FFF00321
RECORD_TITLE: 3mPFOS; LC-ESI-QQ; MS2; CE40eV
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40eV
AC$CHROMATOGRAPHY: RETENTION_TIME 15.000967 min

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

PK$SPLASH: splash10-004i-5940100000-2272fc42949f248513d8
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.948324 2378.407099 65
  68.900404 2618.430960 72
  79.865953 29046.666353 795
  82.665711 2920.625189 80
  99.069947 14799.731969 405
  118.998553 6873.309902 188
  129.747507 36479.890724 999
  146.681890 8387.749583 230
  168.827968 19401.229521 531
  180.276627 8238.625841 226
  229.647750 10532.895531 288
  261.398542 5775.330242 158
  270.836810 7600.281024 208
  280.017783 16483.782750 451
  364.354835 1966.767112 54
  372.393938 2103.675891 58
  462.404832 4415.731252 121
  498.929479 10317.193804 283
//

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