MassBank Record: FFF00401

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62FTA; LC-ESI-QQ; MS2; CE20; [M-H-CO2-2HF]-

Mass Spectrum
Chemical Structure
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ACCESSION: FFF00401
RECORD_TITLE: 62FTA; LC-ESI-QQ; MS2; CE20; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$FOCUSED_ION: BASE_PEAK 292.900696
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 293
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H-CO2-2HF]-

PK$SPLASH: splash10-0006-1190000000-3938b1a62bc8ec33cb10
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  68.838913 10172.905273 42
  85.080154 3473.249756 14
  88.996605 2621.633789 11
  92.940041 19922.101563 83
  118.963562 7507.477539 31
  130.313599 3985.032959 17
  130.962311 14200.674805 59
  142.310410 5666.494629 24
  143.013214 24227.345703 101
  180.982132 4446.363281 18
  193.085922 4875.348633 20
  219.022171 6597.755371 27
  242.304626 8092.460449 34
  243.012772 46753.277344 194
  292.997559 240196.234375 999
//