ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 167507
CH$LINK: COMPTOX DTXSID80178014

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
//