ACCESSION: MSBNK-BGC_Munich-RP019003
RECORD_TITLE: Phenanzine-1-carboxylic acid; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-004i-0900000000-4a4981224f8b0d7f64a0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  51.0225 180 1
  76.0186 222 1
  77.0381 1074 6
  78.0334 746 4
  95.0489 512 3
  102.033 750 4
  103.0181 160 1
  105.0451 186 1
  120.0438 458 2
  125.0379 648 4
  128.0492 1664 10
  129.0435 396 2
  130.04 778 4
  131.045 246 1
  146.0598 404 2
  151.0416 398 2
  152.0491 26796 168
  153.0446 14602 91
  154.0476 984 6
  170.0599 4538 28
  171.0553 5474 34
  172.0587 448 2
  178.0527 688 4
  179.0599 158864 999
  180.0632 22422 140
  181.0731 1114 7
  197.0705 8500 53
  207.0553 2202 13
  208.0591 400 2
  225.0655 1786 11
//