MassBank Record: FFF00413



 102FTA; LC-ESI-QQ; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00413
RECORD_TITLE: 102FTA; LC-ESI-QQ; MS
DATE: 2016.01.19 (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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