MassBank Record: RP018803



 2-Hydroxyphenanzine-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: RP018803
RECORD_TITLE: 2-Hydroxyphenanzine-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 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
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$CHROMATOGRAPHY: RETENTION_TIME 4.236 min AC$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$SPLASH: splash10-016r-0910000000-18986fda34dcbfa1a340 PK$NUM_PEAK: 71 PK$PEAK: m/z int. rel.int. 49.063 48 2 55.0166 46 2 64.0176 82 3 67.0295 54 2 72.0061 52 2 75.0098 36 1 77.0381 108 4 80.0377 64 2 84.0448 42 1 85.0026 64 2 86.0346 48 2 88.0145 90 3 90.0543 74 3 92.0489 370 16 93.07 40 1 95.0485 108 4 104.0115 58 2 106.0507 44 1 109.9977 68 2 112.0178 44 1 114.0505 70 3 115.0553 48 2 116.9973 98 4 118.0382 38 1 120.0413 56 2 123.0802 48 2 124.0404 82 3 129.0407 86 3 130.0413 124 5 135.015 46 2 138.0539 40 1 140.0239 84 3 140.0488 1400 61 141.0533 184 8 143.0457 38 1 143.0607 132 5 145.0638 68 2 146.0449 76 3 146.0575 58 2 150.0519 52 2 151.042 162 7 152.05 990 43 153.0204 56 2 153.0446 416 18 155.0558 54 2 157.008 76 3 158.0713 120 5 165.0456 36 1 166.0537 250 10 167.0599 22810 999 168.0639 1686 73 169.0379 38 1 170.0608 416 18 171.0323 54 2 171.055 526 23 172.0606 118 5 173.9962 40 1 176.0563 44 1 179.06 21736 951 180.0637 2046 89 181.0658 110 4 185.0707 874 38 195.0554 4082 178 196.0585 456 19 197.0702 110 4 213.9864 64 2 223.0505 3478 152 224.0538 494 21 240.0407 46 2 241.0607 2968 129 243.0632 86 3 //