MassBank Record: MSJ00025



 2-(Perfluorooctyl)ethanol; LC-ESI-ITFT; MS; Negative; CE 10 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00025
RECORD_TITLE: 2-(Perfluorooctyl)ethanol; LC-ESI-ITFT; MS; Negative; CE 10 V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V AC$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: splash10-0f6x-0009700000-11ac0d92357466727429 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 68.99465 10750.3 89 354.97812 61100 503 382.97292 14894.1 123 392.97472 121346.5 999 393.978 9702.3 80 402.97893 61333.9 505 412.98081 29203.8 240 422.98515 10433.7 86 432.98683 9794.5 81 442.99114 48923.1 403 462.99731 7268.3 60 495.99471 5724.4 47 506.98658 17198.6 142 //

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