MassBank Record: RP018701



 Phenanzine-1_6-dicarboxylic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP018701
RECORD_TITLE: Phenanzine-1_6-dicarboxylic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 187

CH$NAME: Phenanzine-1_6-dicarboxylic acid CH$NAME: phenazine-1,6-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C14H8N2O4 CH$EXACT_MASS: 268.04841 CH$SMILES: c1cc(c2c(c1)nc3c(cccc3n2)C(=O)O)C(=O)O CH$IUPAC: InChI=1S/C14H8N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6H,(H,17,18)(H,19,20) CH$LINK: CAS 79881-31-5 CH$LINK: CHEBI 70231 CH$LINK: KEGG C12119 CH$LINK: PUBCHEM CID:193025 CH$LINK: INCHIKEY MJALVONLCNWZHK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 167507
AC$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 10 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 4.018 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 79.0204 MS$FOCUSED_ION: PRECURSOR_M/Z 269.0557 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-0090000000-6ca531841745b8991562 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 67.0167 86 1 88.9867 94 1 90.017 82 1 121.0522 80 1 130.0274 100 1 135.0666 76 1 143.0685 88 1 147.0226 78 1 169.0282 110 1 169.0732 82 1 174.002 96 1 179.0579 298 4 180.0655 94 1 190.9974 94 1 191.0226 84 1 200.0302 76 1 200.9831 152 2 211.0478 88 1 214.9975 108 1 219.0187 76 1 223.0467 120 1 245.0073 110 1 251.045 13110 183 252.0483 1520 21 269.0557 71202 999 //