ACCESSION: MSBNK-BGC_Munich-RP019002
RECORD_TITLE: Phenanzine-1-carboxylic 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 190

CH$NAME: Phenanzine-1-carboxylic acid
CH$NAME: phenazine-1-carboxylic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₃H₈N₂O₂
CH$EXACT_MASS: 224.05858
CH$SMILES: c1ccc2c(c1)nc3cccc(c3n2)C(=O)O
CH$IUPAC: InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)
CH$LINK: CAS 2538-68-3
CH$LINK: CHEBI 62412
CH$LINK: PUBCHEM CID:95069
CH$LINK: INCHIKEY JGCSKOVQDXEQHI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 85784
CH$LINK: COMPTOX DTXSID30180026

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$CHROMATOGRAPHY: RETENTION_TIME 4.344 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 79.0203
MS$FOCUSED_ION: PRECURSOR_M/Z 225.0659
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$SPLASH: splash10-0a4i-0190000000-44a4ef85d98d249984b8
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  152.0493 668 2
  153.0445 776 2
  171.0555 278 1
  179.0599 52300 196
  180.064 5464 20
  181.0757 1794 6
  197.0702 814 3
  207.0548 266054 999
  208.0583 35526 133
  225.0657 62620 235
//