MassBank Record: RP018403



 Pyocyanin; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 6558
AC$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 //