MassBank Record: RP018702



 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: RP018702
RECORD_TITLE: Phenanzine-1_6-dicarboxylic acid; LC-ESI-QTOF; MS2; CE: 20; 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 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 4.018 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: splash10-0uxr-0090000000-bd8f57ddbe3a57d94216 PK$NUM_PEAK: 71 PK$PEAK: m/z int. rel.int. 49.0763 56 1 55.0624 50 1 61.0072 76 2 71.0726 68 1 75.0076 38 1 75.979 80 2 81.0451 50 1 83.0205 106 2 89.0386 40 1 91.9986 52 1 92.0364 52 1 94.9998 74 1 95.0206 44 1 104.0701 58 1 115.0545 48 1 118.004 64 1 124.0749 50 1 126.0345 88 2 131.0501 40 1 134.0578 82 2 135.0562 48 1 136.0166 56 1 136.9982 52 1 137.9968 50 1 139.0355 42 1 139.0482 44 1 147.0135 66 1 148.0382 80 2 150.0458 44 1 153.0448 72 1 154.0467 48 1 155.0232 68 1 156.9907 60 1 166.061 42 1 166.9951 38 1 168.0574 62 1 174.0341 42 1 177.0647 58 1 177.9871 70 1 178.0523 44 1 179.0604 1920 51 180.0488 92 2 180.0642 202 5 183.0777 64 1 184.0396 50 1 185.0052 38 1 190.0242 72 1 191.0579 44 1 191.9861 44 1 194.0542 134 3 195.054 38 1 202.0524 42 1 204.0548 38 1 207.0562 316 8 208.0589 46 1 211.0518 186 4 212.0585 90 2 213.0637 46 1 223.0514 790 21 224.0537 278 7 225.0641 86 2 226.0617 66 1 230.0318 50 1 231.0664 44 1 234.0014 74 1 239.0696 72 1 241.0615 150 4 249.0237 38 1 251.0452 37388 999 252.0489 4082 109 269.056 32998 881 //