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MassBank Record: FFF00410

82FTA; LC-ESI-QQ; MS2; CE40; [M-H]-

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

ACCESSION: FFF00410
RECORD_TITLE: 82FTA; LC-ESI-QQ; MS2; CE40; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$FOCUSED_ION: BASE_PEAK 254.940994
MS$FOCUSED_ION: PRECURSOR_M/Z 477
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-4986000000-51ba31de6b66f7ee62b6
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  63.004852 6870.626953 430
  68.788933 2125.242188 133
  89.122482 1892.881836 118
  92.895218 4612.098633 289
  118.929420 9682.191406 606
  126.709175 1321.093628 83
  130.823639 4027.593994 252
  142.803146 1632.773315 102
  168.898453 3068.286133 192
  170.731232 3693.102539 231
  192.937897 8068.295410 505
  201.254013 1049.210449 66
  204.874832 1161.145752 73
  210.825104 2272.101563 142
  211.114716 1185.087280 74
  242.953766 11375.002930 712
  247.108612 1422.489136 89
  254.955872 8907.770508 557
  259.040283 894.054382 56
  274.106445 1530.973999 96
  292.868744 1086.799927 68
  331.162140 1006.439758 63
  342.953094 7086.943359 444
  393.068604 15963.243164 999
//

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