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MassBank Record: FFF00413

102FTA; LC-ESI-QQ; MS

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

ACCESSION: FFF00413
RECORD_TITLE: 102FTA; 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$NAME: 102FTA
CH$NAME: 102Fluorotelomer Acid
CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heneicosafluorododecanoic acid
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C12H3F21O2
CH$EXACT_MASS: 577.97977
CH$SMILES: OC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C12H3F21O2/c13-3(14,1-2(34)35)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1H2,(H,34,35)
CH$LINK: CAS 53826-13-4
CH$LINK: INCHIKEY IKHNVATUHWDNGI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40892325

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 0.016833

MS$FOCUSED_ION: BASE_PEAK 635.027832
MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-0006-9200215000-7b0635cda4fd233ffa54
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  58.897598 409461.781250 472
  61.918549 237255.531250 274
  88.900970 347189.843750 400
  92.821045 827925.562500 955
  94.838837 482949.156250 557
  102.905037 242208.546875 279
  116.888443 150887.687500 174
  126.968781 104912.335938 121
  146.883972 124669.195313 144
  492.966858 551895.062500 636
  512.942932 180730.328125 208
  576.939209 106902.921875 123
  634.884155 866419.375000 999
  636.896973 302462.843750 349
  644.957825 293335.562500 338
//

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