ACCESSION: MSBNK-BGC_Munich-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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
//