MassBank Record: MSJ00028



 2-(Perfluorooctyl)ethanol; LC-ESI-QQ; MS2; [M-H]-; CE 10 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00028
RECORD_TITLE: 2-(Perfluorooctyl)ethanol; LC-ESI-QQ; MS2; [M-H]-; 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 MS2 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$INSTRUMENT: Acquity UPLC and a Xevo TQ (Waters) AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V AC$MASS_SPECTROMETRY: IONIZATION ESI 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)
MS$FOCUSED_ION: PRECURSOR_M/Z 462.99852 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0002900000-440e9992cf63dd8ea4c0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 317 253284 36 355 1369937 193 375 229207 32 383 761542 107 403 7086004 999 423 1603329 226 463 235410 33 //

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