ACCESSION: MSBNK-BGC_Munich-RP018402
RECORD_TITLE: Pyocyanin; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 184

CH$NAME: Pyocyanin
CH$NAME: 5-methylphenazin-1-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₃H₁₀N₂O
CH$EXACT_MASS: 210.0793
CH$SMILES: C[n+]1c2ccccc2nc3c1cccc3[O-]
CH$IUPAC: InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3
CH$LINK: CAS 85-66-5
CH$LINK: PUBCHEM CID:6817
CH$LINK: INCHIKEY YNCMLFHHXWETLD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6558
CH$LINK: COMPTOX DTXSID9041108

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.735 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 211.0862
MS$FOCUSED_ION: PRECURSOR_M/Z 211.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-03di-0190000000-4b5c066d37f467d88632
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  168.0678 10194 40
  169.0709 768 3
  181.0746 256 1
  182.0837 392 1
  183.0913 18344 73
  193.0767 322 1
  196.0625 11582 46
  211.0862 248888 999
  213.0916 1478 5
//