MassBank Record: FFF00402

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62FTA; LC-ESI-QQ; MS2; CE30; [M-H-CO2-2HF]-

Mass Spectrum
Chemical Structure
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ACCESSION: FFF00402
RECORD_TITLE: 62FTA; LC-ESI-QQ; MS2; CE30; [M-H-CO2-2HF]-
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$NAME: 62FTA
CH$NAME: 62Fluorotelomer Acid
CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanoic acid
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8H3F13O2
CH$EXACT_MASS: 377.99255
CH$SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23)
CH$LINK: CAS 53826-12-3
CH$LINK: INCHIKEY LRWIIEJPCFNNCZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50472556

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 0.016833

MS$FOCUSED_ION: BASE_PEAK 143.111465
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 293
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H-CO2-2HF]-

PK$SPLASH: splash10-0006-6960000000-a4ec3e2d10249e4f5a97
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.011520 1505.473511 56
  69.028175 8692.043945 322
  73.932556 6979.448730 259
  74.579689 1082.492920 40
  85.043495 3526.168457 131
  89.159729 2465.298096 91
  92.941505 26764.230469 992
  96.872635 1792.778564 66
  102.751358 915.434143 34
  103.048660 1713.211792 63
  119.103096 6989.958008 259
  122.947052 984.632751 36
  123.875565 4456.900391 165
  130.325073 3427.244385 127
  130.943771 11463.849609 425
  136.908890 1476.097168 55
  142.952469 18692.490234 693
  152.919373 876.966614 33
  154.947098 1804.472534 67
  168.993164 6935.801270 257
  193.009216 10036.139648 372
  243.009323 26953.050781 999
  275.235413 2352.612549 87
  292.504944 5486.465820 203
  293.060089 13094.360352 485
//