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MassBank Record: FFF00403

62FTA; LC-ESI-QQ; MS2; CE40; [M-H-CO2-2HF]-

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

ACCESSION: FFF00403
RECORD_TITLE: 62FTA; LC-ESI-QQ; MS2; CE40; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$FOCUSED_ION: BASE_PEAK 92.977409
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 293
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H-CO2-2HF]-

PK$SPLASH: splash10-0006-9510000000-92c4bdc0217262d4a37e
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  54.962803 1589.907837 81
  69.039497 9692.565430 495
  73.411911 3184.463379 163
  73.944527 9354.037109 478
  86.799011 1123.797729 57
  88.998055 1121.571777 57
  92.314468 5306.654297 271
  92.942490 19563.841797 999
  96.882072 1131.824829 58
  118.990440 2883.214844 147
  123.869537 3657.394287 187
  131.036102 3831.879639 196
  137.126526 1368.276489 70
  142.949783 10211.805664 521
  152.874603 1813.256104 93
  168.987167 2598.574707 133
  193.016190 7718.884277 394
  243.071320 6060.354492 309
  293.181122 2212.190674 113
//

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