ACCESSION: MSBNK-BGC_Munich-RP018801
RECORD_TITLE: 2-Hydroxyphenanzine-1-Carboxylic 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 188

CH$NAME: 2-Hydroxyphenanzine-1-Carboxylic acid
CH$NAME: 2-Hydroxyphenazine-1-carboxylic acid
CH$NAME: 2-oxo-10H-phenazine-1-carboxylic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₃H₈N₂O₃
CH$EXACT_MASS: 240.05349
CH$SMILES: C1=CC=C2C(=C1)NC3=C(C(=O)C=CC3=N2)C(=O)O
CH$IUPAC: InChI=1S/C13H8N2O3/c16-10-6-5-9-12(11(10)13(17)18)15-8-4-2-1-3-7(8)14-9/h1-6,15H,(H,17,18)
CH$LINK: CAS 4075-25-6
CH$LINK: PUBCHEM CID:77692
CH$LINK: INCHIKEY GVQIFYBFFGQRGS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 70093
CH$LINK: COMPTOX DTXSID00961167

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$CHROMATOGRAPHY: RETENTION_TIME 4.236 min
AC$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 241.0608
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$SPLASH: splash10-0006-0090000000-f6f2282324259cc1b5e7
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0021 116 1
  70.0418 96 1
  77.0343 152 1
  94.0649 98 1
  112.9878 118 1
  148.9862 94 1
  167.0603 162 1
  179.062 166 1
  181.0159 100 1
  223.0504 23634 253
  224.0544 2354 25
  225.0547 180 1
  226.0609 94 1
  241.0611 93252 999
//