MassBank Record: MSJ00029



 2-(Perfluorooctyl)ethanol; LC-ESI-QQ; MS2; [M-H]-; CE 45 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00029
RECORD_TITLE: 2-(Perfluorooctyl)ethanol; LC-ESI-QQ; MS2; [M-H]-; CE 45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V AC$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$SPLASH: splash10-066u-4849000000-62a3272bb7a7b0465316 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 55 88201 168 69 152694 290 93 282807 537 98 226288 430 117 132890 252 119 168505 320 136 282486 537 143 181920 346 155 136538 259 167 146424 278 169 89473 170 193 157973 300 217 202077 384 243 199425 379 267 326887 621 305 248059 471 317 403103 766 343 124197 236 355 525847 999 393 112888 214 //

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