MassBank Record: UA004403



 1-hydroxypyrene; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA004403
RECORD_TITLE: 1-hydroxypyrene; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 44

CH$NAME: 1-hydroxypyrene CH$NAME: pyren-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H10O CH$EXACT_MASS: 218.0732 CH$SMILES: Oc4ccc2ccc1cccc3c1c2c4cc3 CH$IUPAC: InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H CH$LINK: CAS 5315-79-7 CH$LINK: KEGG C14519 CH$LINK: PUBCHEM CID:21387 CH$LINK: INCHIKEY BIJNHUAPTJVVNQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 20100
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION APCI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME N/A AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME N/A min AC$CHROMATOGRAPHY: SOLVENT A methanol AC$CHROMATOGRAPHY: SOLVENT B N/A
MS$FOCUSED_ION: BASE_PEAK 219.0804 MS$FOCUSED_ION: PRECURSOR_M/Z 219.0804 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3
PK$SPLASH: splash10-0udi-0090000000-cbfc731073068aa63f00 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0385 C6H5+ 1 77.0386 -1.51 138.0343 C10H4N+ 1 138.0338 3.29 189.07 C15H9+ 1 189.0699 0.7 190.0732 C10H10N2O2+ 1 190.0737 -2.47 190.0777 C15H10+ 1 190.0777 -0.11 191.0854 C15H11+ 1 191.0855 -0.51 201.0697 C16H9+ 1 201.0699 -0.73 202.0775 C16H10+ 1 202.0777 -0.95 218.0722 C16H10O+ 1 218.0726 -2 219.08 C16H11O+ 1 219.0804 -2.15 229.0767 C16H9N2+ 1 229.076 2.86 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 77.0385 3428.5 4 138.0343 1249.1 1 189.07 2675.9 3 190.0732 1434.2 1 190.0777 11262.3 15 191.0854 54499.8 73 201.0697 737100.5 999 202.0775 71741.4 97 203.1428 74078.10801 100 218.0722 3706.6 5 219.08 17724 24 229.0767 1515 2 //