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MassBank Record: FFF00391

73FTA; LC-ESI-QQ; MS2; CE50; [M-H]-

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

ACCESSION: FFF00391
RECORD_TITLE: 73FTA; 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$NAME: 73FTA
CH$NAME: 73Fluorotelomer Acid
CH$NAME: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluorodecanoic acid
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C10H5F15O2
CH$EXACT_MASS: 442.00500
CH$SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27)
CH$LINK: CAS 812-70-4
CH$LINK: INCHIKEY HLBRGVKRZQSQHB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90382620

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 0.016817

MS$FOCUSED_ION: BASE_PEAK 266.723785
MS$FOCUSED_ION: PRECURSOR_M/Z 441
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014j-3891000000-e80bc8e73b440904f569
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  62.986752 18307.402344 110
  67.112801 5191.604004 31
  68.969772 12674.730469 76
  93.053818 43924.312500 264
  97.920013 48761.835938 293
  98.600906 5396.093750 32
  104.928093 9100.622070 55
  117.070702 31705.974609 191
  118.965683 12294.450195 74
  128.621368 7226.531738 43
  130.902542 13203.765625 79
  142.773514 13386.994141 80
  147.964996 69256.953125 416
  154.912125 22067.255859 133
  166.286560 8451.392578 51
  167.004807 28226.328125 170
  168.906082 10880.598633 65
  178.842422 20309.798828 122
  185.916245 15901.454102 96
  193.031113 15181.657227 91
  197.894485 59436.789063 357
  204.940598 16327.750977 98
  217.043549 60716.828125 365
  217.670471 8663.403320 52
  228.947464 9392.620117 56
  236.154434 5172.881348 31
  242.999680 39497.656250 237
  247.856842 25109.923828 151
  266.954132 166206.750000 999
  281.119049 5933.344238 36
  317.034485 48541.917969 292
//

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