ACCESSION: MSBNK-BGC_Munich-RP018802
RECORD_TITLE: 2-Hydroxyphenanzine-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.236 min
AC$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$SPLASH: splash10-00dl-0090000000-f1040bc0dcc6743a4c08
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  57.0545 68 1
  88.0517 74 1
  93.0173 96 1
  99.044 74 1
  99.0679 84 1
  100.0152 70 1
  115.0622 72 1
  122.0424 90 1
  123.052 80 1
  127.0163 80 1
  137.0119 70 1
  139.0156 80 1
  141.0767 76 1
  144.0088 88 1
  149.0679 68 1
  152.0468 112 1
  152.9924 94 1
  156.0565 96 1
  161.0823 86 1
  167.0594 750 11
  168.0389 80 1
  169.025 68 1
  179.0603 1692 25
  180.0633 202 3
  191.0444 88 1
  193.0274 88 1
  195.0554 458 6
  200.0309 68 1
  201.0629 70 1
  213.0022 66 1
  217.0164 74 1
  219.989 108 1
  223.0501 65616 999
  224.0533 8140 123
  232.0332 94 1
  241.061 42638 649
  243.0655 656 9
//