MassBank Record: MSJ00026



 2-(Perfluorooctyl)ethanol; LC-ESI-ITFT; MS; Negative; CE 40 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00026
RECORD_TITLE: 2-(Perfluorooctyl)ethanol; LC-ESI-ITFT; MS; Negative; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V AC$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: splash10-00kf-3559000000-370905ca72e0f3c70051 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 68.99463 14021 475 92.99451 21551 730 104.99446 3397 115 116.99441 5798 196 118.99122 18152 615 142.99113 7178 243 154.99109 3734 126 168.98787 4258 144 183.01607 2832 96 192.9879 13970 473 204.98792 4823 163 216.98795 5828 197 242.9848 29492 999 254.98479 3747 127 266.98486 12045 408 304.98148 7804 264 316.98135 21784 738 342.978 12984 440 354.97803 27864 944 392.97464 24400 827 //

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