ACCESSION: MSBNK-CASMI_2012-SMI00112
RECORD_TITLE: 1-Pyrenemethanol; LC-APCI-ITFT; MS2; CE:35;
DATE: 2012.08.31 (Created 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
//