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MassBank Record: FFF00412

82FTA; LC-ESI-QQ; MS2; CE60; [M-H]-

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

ACCESSION: FFF00412
RECORD_TITLE: 82FTA; LC-ESI-QQ; MS2; CE60; [M-H]-
DATE: 2016.01.19 (Created 2013.01.25)
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$NAME: 82FTA
CH$NAME: 82Fluorotelomer Acid
CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecanoic acid
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C10H3F17O2
CH$EXACT_MASS: 477.98616
CH$SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C10H3F17O2/c11-3(12,1-2(28)29)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1H2,(H,28,29)
CH$LINK: CAS 27854-31-5
CH$LINK: INCHIKEY XTBXSCIWOVSSGB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50451109

AC$INSTRUMENT: Xevo TQ MS (Waters)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: DATE 2012.8.13
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800L/hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400
AC$MASS_SPECTROMETRY: MASS_ACCURACY Unit
AC$CHROMATOGRAPHY: RETENTION_TIME 0.016817

MS$FOCUSED_ION: BASE_PEAK 293.123810
MS$FOCUSED_ION: PRECURSOR_M/Z 477
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-7931000000-e3747f334c017dd9f978
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  63.030174 1607.458252 307
  69.021500 1596.381226 305
  73.815964 2362.443604 451
  88.943794 1343.843262 256
  92.936691 5235.958008 999
  94.694626 951.930298 182
  104.831093 569.889893 109
  118.792061 3739.676758 714
  124.182411 2874.311035 548
  124.451942 952.653198 182
  130.755646 598.184143 114
  137.098846 1940.910400 370
  142.978043 1885.301392 360
  154.957626 727.941833 139
  156.827072 867.631470 166
  158.692535 896.285583 171
  168.796341 706.339905 135
  193.104370 1050.161255 200
  243.234955 1810.966309 346
  244.889435 580.309814 111
  251.066849 623.274536 119
  293.105865 3525.775635 673
  303.894287 1214.746948 232
  343.044922 828.417236 158
  393.185486 825.134155 157
//

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