MassBank Record: UA004402

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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: UA004402
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 217.0659
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0659
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$SPLASH: splash10-01p9-8900000000-d7fb06c75b7742268bcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0325 CH5NO2- 1 63.0326 -0.75
  189.071 C15H9- 1 189.071 0.03
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  63.0325 7093.6 907
  189.071 7812.1 999
//