MassBank Record: MSJ00027



 2-(Perfluorooctyl)ethanol; LC-ESI-ITFT; MS; Negative 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00027
RECORD_TITLE: 2-(Perfluorooctyl)ethanol; LC-ESI-ITFT; MS; Negative
DATE: 2016.01.19 (2014.07.23)
AUTHORS: , CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_15 MS1 data, retention time = 7.3 min

CH$NAME: 2-(Perfluorooctyl)ethanol CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C10H5F17O CH$EXACT_MASS: 464.00689 CH$SMILES: C(CO)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C10H5F17O/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h28H,1-2H2 CH$LINK: CHEMSPIDER 62822 CH$LINK: PUBCHEM CID:69619 CH$LINK: INCHIKEY JJUBFBTUBACDHW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7029904
AC$INSTRUMENT: Dionex U3000 and Exactive Orbitrap (Thermofisher Scientific) AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: MASS_ACCURACY 10 ppm AC$CHROMATOGRAPHY: COLUMN_NAME L-column 2 ODS AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 5 min, a linear increase from 10% to 100% B 5 to 10 min, hold at 100% B and 10 to 15 min, equilibration at 10% B AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min AC$CHROMATOGRAPHY: SOLVENT methanol containing 2 mM formate (A)/water containing 2 mM formate (B)
PK$SPLASH: splash10-0a4i-0000970000-9aa0133236deeef2efed PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 354.97782 112229 44 382.97277 60524 24 392.97434 218457 85 402.97873 598712 234 403.9821 60902 24 412.98065 69340 27 422.98506 311120 122 434.92916 90704 35 436.92612 60739 24 442.99065 669572 262 443.99391 69118 27 462.99742 411959 161 495.99491 1205000 471 496.99826 126633 49 506.98634 2557145 999 507.98955 300055 117 509.00171 64436 25 //

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