MassBank Record: RP018703



 Phenanzine-1_6-dicarboxylic 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: RP018703
RECORD_TITLE: Phenanzine-1_6-dicarboxylic 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 187

CH$NAME: Phenanzine-1_6-dicarboxylic acid CH$NAME: phenazine-1,6-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C14H8N2O4 CH$EXACT_MASS: 268.04841 CH$SMILES: c1cc(c2c(c1)nc3c(cccc3n2)C(=O)O)C(=O)O CH$IUPAC: InChI=1S/C14H8N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6H,(H,17,18)(H,19,20) CH$LINK: CAS 79881-31-5 CH$LINK: CHEBI 70231 CH$LINK: KEGG C12119 CH$LINK: PUBCHEM CID:193025 CH$LINK: INCHIKEY MJALVONLCNWZHK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 167507
AC$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 4.018 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 79.0204 MS$FOCUSED_ION: PRECURSOR_M/Z 269.0557 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-0930000000-72313b24abb529a2bb6f PK$NUM_PEAK: 91 PK$PEAK: m/z int. rel.int. 57.0078 110 4 59.0477 48 2 64.0309 52 2 72.0085 46 2 80.0251 40 1 83.011 44 1 88.0179 68 3 89.9974 62 2 92.0259 42 1 93.041 36 1 95.0121 162 7 95.0493 56 2 96.0555 142 6 97.0612 44 1 101.0242 56 2 103.0178 58 2 110.0369 102 4 111.979 60 2 119.9915 66 2 122.0223 96 4 123.069 52 2 124.0307 44 1 126.0377 64 2 128.9811 36 1 130.0392 136 6 130.0652 52 2 131.0679 42 1 138.0184 44 1 142.0514 154 6 144.0422 68 3 144.0572 42 1 147.0094 62 2 147.0536 84 3 149.0831 56 2 150.0083 48 2 151.0112 64 2 151.0409 38 1 152.0494 1716 77 153.0449 432 19 154.0451 76 3 155.0576 216 9 157.0489 46 2 159.9913 48 2 163.0735 56 2 165.0206 44 1 166.0001 56 2 167.0555 38 1 168.0414 38 1 168.0578 42 1 169.0365 82 3 170.06 712 32 171.0568 316 14 172.0072 38 1 174.9917 62 2 177.0418 82 3 177.0621 46 2 178.0376 36 1 178.052 254 11 179.0597 22176 999 180.0632 2008 90 182.0472 174 7 183.0541 90 4 184.0625 58 2 185.0701 54 2 186.0557 36 1 189.0458 46 2 194.0466 1456 65 195.0553 120 5 196.0515 52 2 197.0706 482 21 198.0415 52 2 199.9759 58 2 206.0443 38 1 206.0543 56 2 208.0287 86 3 211.0491 2574 115 212.0571 3466 156 213.0598 338 15 214.038 122 5 222.0541 536 24 223.051 430 19 225.0669 46 2 226.0374 1912 86 235.0742 40 1 241.0593 188 8 244.0477 1312 59 245.048 104 4 251.0463 396 17 251.0553 380 17 252.0484 130 5 269.0542 714 32 //