MassBank Record: SMI00112



 1-Pyrenemethanol; LC-APCI-ITFT; MS2; CE:35; 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SMI00112
RECORD_TITLE: 1-Pyrenemethanol; LC-APCI-ITFT; MS2; CE:35;
DATE: 2012.08.31 (2012.08.31)
AUTHORS: , S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland
LICENSE: CC BY
COPYRIGHT: CASMI2012
PUBLICATION: Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517–38. DOI:10.3390/metabo3030517
COMMENT: http://casmi-contest.org/challenges-cat1-2.shtml
COMMENT: CASMI2012 LC Challenge 11

CH$NAME: 1-Pyrenemethanol CH$COMPOUND_CLASS: N/A; Unknown for CASMI CH$FORMULA: C17H12O CH$EXACT_MASS: 232.089 CH$SMILES: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CO CH$IUPAC: InChI=1S/C17H12O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9,18H,10H2 CH$LINK: PUBCHEM CID:104977 CH$LINK: CHEMSPIDER 94729 CH$LINK: INCHIKEY NGDMLQSGYUCLDC-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90179219
AC$INSTRUMENT: LTQ-Orbitrap AC$INSTRUMENT_TYPE: LC-APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 AC$MASS_SPECTROMETRY: IONIZATION APCI AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: RETENTION_TIME 29.79 min
MS$FOCUSED_ION: PRECURSOR_M/Z 231.080 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]+
PK$SPLASH: splash10-0udi-0090000000-8badf8904349f545e017 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 203.0856 153108112 999 216.0936 9743034 64 //

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