ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 167507
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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
//