MassBank Record: UA004401

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1-hydroxypyrene; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UA004401
RECORD_TITLE: 1-hydroxypyrene; ESI-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: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$SPLASH: splash10-0udi-0290000000-44903726070f8e791366
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0282 C4H5O2+ 1 85.0284 -2.19
  161.0383 C13H5+ 1 161.0386 -1.59
  171.0306 C10H5NO2+ 1 171.0315 -4.91
  191.0808 C10H11N2O2+ 1 191.0815 -3.42
  191.0856 C15H11+ 1 191.0855 0.12
  201.0699 C16H9+ 1 201.0699 -0.03
  202.0775 C16H10+ 1 202.0777 -1
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  85.0282 5294.3 33
  161.0383 6672.1 42
  171.0306 6808.7 43
  191.0808 14372.6 91
  191.0856 12551.7 79
  201.0699 156961 999
  202.0775 12255.4 78
//