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MassBank Record: FFF00409

82FTA; LC-ESI-QQ; MS2; CE30; [M-H]-

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

ACCESSION: FFF00409
RECORD_TITLE: 82FTA; LC-ESI-QQ; MS2; CE30; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$FOCUSED_ION: BASE_PEAK 393.231415
MS$FOCUSED_ION: PRECURSOR_M/Z 477
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-3349000000-2b3c855a785d78a55cf8
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  62.296001 818.900696 32
  62.975071 10204.535156 403
  68.796944 1438.850708 57
  89.146866 2315.583008 91
  92.834908 1035.466187 41
  102.813828 1122.468140 44
  118.794693 3476.414795 137
  153.088181 986.278748 39
  169.054489 3177.376709 125
  170.721848 956.400024 38
  181.023499 2537.940186 100
  192.814011 4539.739746 179
  200.927521 820.854980 32
  216.860046 787.339172 31
  223.166504 1030.450073 41
  239.189575 963.045654 38
  243.073288 12431.781250 491
  254.959961 2679.392822 106
  324.251892 7112.287598 281
  324.672211 1208.440552 48
  343.135132 4561.770020 180
  393.179291 25299.998047 999
  429.072144 943.853516 37
//

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