MassBank Record: RP019003



 Phenanzine-1-carboxylic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //