MassBank Record: FFF00416



 102FTA; LC-ESI-QQ; MS2; CE30; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00416
RECORD_TITLE: 102FTA; LC-ESI-QQ; MS2; CE30; [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 30 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 0.016817
MS$FOCUSED_ION: BASE_PEAK 493.042328 MS$FOCUSED_ION: PRECURSOR_M/Z 577 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-3195600000-e550faf7405e1bdb7109 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 62.802593 9146.022461 455 150.540207 2471.281738 123 169.156281 1156.372314 58 192.880615 1206.858398 60 231.240707 1818.653687 91 234.699890 1081.334473 54 235.297607 1236.866455 62 242.417618 2869.968750 143 242.922760 7572.127930 377 292.870819 11696.660156 582 305.210876 1231.825562 61 343.212738 5481.637695 273 373.966675 3838.789795 191 392.780823 2547.708984 127 393.055206 2890.824707 144 492.967377 20065.644531 999 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)