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MassBank Record: FFF00393

62FTA; LC-ESI-QQ; MS

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

ACCESSION: FFF00393
RECORD_TITLE: 62FTA; LC-ESI-QQ; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$FOCUSED_ION: BASE_PEAK 292.895752
MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-000l-5130900000-0887793613ad430be060
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  58.322071 197710.000000 92
  58.972687 784029.437500 365
  59.564167 132997.921875 62
  61.929348 116421.109375 54
  62.886238 284078.031250 132
  88.278664 146534.156250 68
  88.945313 613523.562500 285
  92.857071 224027.968750 104
  94.837990 147900.375000 69
  102.916893 155847.312500 73
  113.020416 146567.375000 68
  116.933922 160356.734375 75
  126.991470 140774.187500 65
  146.970779 117482.046875 55
  156.958618 111288.718750 52
  292.937378 1814433.375000 844
  293.595276 175692.437500 82
  313.020050 206743.484375 96
  377.025574 227048.015625 106
  431.038025 220369.218750 103
  435.015564 2147098.250000 999
  436.994354 734810.062500 342
  445.001129 1424409.000000 663
  446.023834 145004.750000 67
//

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