ACCESSION: MSBNK-UFZ-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
CH$LINK: COMPTOX DTXSID1038298

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
//