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MassBank Record: FFF00392

73FTA; LC-ESI-QQ; MS2; CE60; [M-H]-

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

ACCESSION: FFF00392
RECORD_TITLE: 73FTA; 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$NAME: 73FTA
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 0.016833

MS$FOCUSED_ION: BASE_PEAK 216.881256
MS$FOCUSED_ION: PRECURSOR_M/Z 441
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00kb-4940000000-d1c131efac25752f61eb
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  63.046070 13163.818359 152
  63.528591 3693.450195 43
  67.049873 7750.304688 89
  69.041031 11323.810547 131
  80.808060 4361.673828 50
  92.944633 34666.527344 400
  97.921524 62476.195313 720
  98.489662 11500.678711 133
  104.925133 4910.999512 57
  113.963356 6817.233398 79
  116.885574 25358.148438 292
  118.808975 10582.815430 122
  129.052536 13089.972656 151
  130.896240 8068.701172 93
  135.933899 4416.366699 51
  142.909760 13822.901367 159
  147.962387 86659.492188 999
  154.398224 5496.923340 63
  154.919266 15152.338867 175
  167.002914 19845.861328 229
  168.841324 14931.307617 172
  178.986481 15524.888672 179
  186.073181 8444.230469 97
  192.986832 23628.164063 272
  198.128403 37691.187500 434
  204.807785 8281.308594 95
  213.831345 3378.530273 39
  216.983002 43857.042969 506
  229.200684 8421.208008 97
  243.070450 26559.304688 306
  248.211136 17185.931641 198
  267.067932 33000.855469 380
  316.250092 3275.098633 38
  317.185577 17984.179688 207
//

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