ACCESSION: MSBNK-UFZ-UA004501
RECORD_TITLE: 3-hydroxybenzo(a)pyrene; 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 45

CH$NAME: 3-hydroxybenzo(a)pyrene
CH$NAME: benzo[a]pyren-3-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₁₂O
CH$EXACT_MASS: 268.0888
CH$SMILES: Oc5ccc3ccc2c1ccccc1cc4c2c3c5cc4
CH$IUPAC: InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H
CH$LINK: CAS 13345-21-6
CH$LINK: KEGG C14461
CH$LINK: PUBCHEM CID:25890
CH$LINK: INCHIKEY SPUUWWRWIAEPDB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24121
CH$LINK: COMPTOX DTXSID7038319

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$FOCUSED_ION: BASE_PEAK 269.0961
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0961
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$SPLASH: splash10-0udi-0090000000-9ebb90530f31920ef54a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  177.0453 C12H5N2+ 1 177.0447 3.08
  239.0858 C19H11+ 1 239.0855 1.14
  241.0974 C14H13N2O2+ 1 241.0972 0.81
  251.0858 C20H11+ 1 251.0855 0.93
  252.0936 C20H12+ 1 252.0934 0.83
  267.0804 C20H11O+ 1 267.0804 -0.08
  268.0886 C20H12O+ 1 268.0883 1.43
  269.0966 C20H13O+ 1 269.0961 1.82
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  177.0453 5741.8 8
  239.0858 40104.2 60
  241.0974 85041.2 128
  251.0858 659340.9 999
  252.0936 498820.5 755
  267.0804 9518.2 14
  268.0886 137033.2 207
  269.0966 31666.5 47
//