MassBank Record: FFF00417



 102FTA; LC-ESI-QQ; MS2; CE40; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00417
RECORD_TITLE: 102FTA; LC-ESI-QQ; MS2; CE40; [M-H]-
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 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$FOCUSED_ION: BASE_PEAK 492.979034 MS$FOCUSED_ION: PRECURSOR_M/Z 577 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-3492700000-feecccb39e13a3c43a84 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 63.028034 11461.507813 627 92.745934 1050.359741 57 119.207054 2203.287598 121 154.097961 967.390991 53 169.275360 1705.026245 93 181.029541 4944.118652 270 192.969711 3812.438232 209 204.830582 2251.677734 123 211.097305 1589.066772 87 218.799194 1550.093750 85 224.004730 1032.886719 57 242.988922 10084.157227 552 255.057327 1244.870239 68 259.844910 937.389160 51 293.024384 11715.735352 641 304.786377 1273.504028 70 323.616638 2892.935547 158 342.829254 2940.554688 161 443.163879 2190.495117 120 493.051544 18261.703125 999 493.811035 3253.550781 178 //

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