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MassBank Record: FFF00411

82FTA; LC-ESI-QQ; MS2; CE50; [M-H]-

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

ACCESSION: FFF00411
RECORD_TITLE: 82FTA; LC-ESI-QQ; MS2; CE50; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 0.016833

MS$FOCUSED_ION: BASE_PEAK 118.565720
MS$FOCUSED_ION: PRECURSOR_M/Z 477
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00kf-7954000000-59dcf4c269173ae34f3c
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  63.037777 2293.031494 299
  69.108322 4740.143066 618
  92.310371 2306.425537 301
  92.960449 7659.785645 999
  94.797302 2368.546875 309
  102.759422 1053.198364 137
  118.740593 6677.235352 871
  131.241501 1678.364502 219
  142.894073 2209.724121 288
  160.998642 984.464050 128
  168.889587 3388.530029 442
  179.067200 2054.687256 268
  188.087952 1023.238892 133
  193.163300 3969.102051 518
  215.153320 782.961853 102
  243.420197 1656.299805 216
  247.012772 1075.436646 140
  254.945007 5883.059570 767
  293.177612 4598.190430 600
  329.687317 908.812744 119
  343.277802 3198.844727 417
  393.077332 6274.079590 818
//

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