MassBank Record: RP018712



 Phenanzine-1_6-dicarboxylic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP018712
RECORD_TITLE: Phenanzine-1_6-dicarboxylic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
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$EXACT_MASS: 268.0484 CH$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 4.033 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 267.0412 MS$FOCUSED_ION: PRECURSOR_M/Z 267.0411 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: splash10-00di-0090000000-e69cdc36b4737cdaaef2 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 223.052 1382 999 //