ACCESSION: MSBNK-BGC_Munich-RP018403
RECORD_TITLE: Pyocyanin; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-014i-0900000000-561480181cd4e0b2d8f7
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  66.0422 210 1
  67.0543 142 1
  77.038 2634 23
  79.0536 170 1
  80.0488 500 4
  81.0342 132 1
  90.033 374 3
  91.054 704 6
  92.0487 924 8
  95.0483 624 5
  96.0432 118 1
  101.0824 130 1
  104.0501 142 1
  105.0326 122 1
  105.0443 330 2
  114.0475 222 1
  116.0496 290 2
  118.0521 600 5
  119.0594 206 1
  129.0455 224 1
  131.0613 122 1
  136.0734 116 1
  139.0536 126 1
  140.0487 436 3
  141.0572 620 5
  142.0532 436 3
  143.0593 144 1
  154.0654 170 1
  156.0794 340 3
  166.0521 118 1
  166.0646 436 3
  167.0605 2342 20
  168.0677 112688 999
  169.0709 12516 110
  181.0759 4340 38
  182.0833 5280 46
  183.0911 13548 120
  192.0682 572 5
  193.0747 744 6
  196.0625 19344 171
  210.0793 124 1
  211.086 6242 55
  213.0913 116 1
//