MassBank Record: MSJ00028

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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)

ACCESSION: MSJ00028
RECORD_TITLE: 2-(Perfluorooctyl)ethanol; LC-ESI-QQ; MS2; [M-H]-; CE 10 V
DATE: 2016.01.19 (Created 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: 464.0068899999999985084286890923976898193359375
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: COMPTOX DTXSID7029904
CH$LINK: INCHIKEY JJUBFBTUBACDHW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:69619

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
//