ACCESSION: MSBNK-BGC_Munich-RP019102
RECORD_TITLE: Phenazine; LC-ESI-QTOF; MS2; CE: 20; 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 191

CH$NAME: Phenazine
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₂H₈N₂
CH$EXACT_MASS: 180.06875
CH$SMILES: c1ccc2c(c1)nc3ccccc3n2
CH$IUPAC: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
CH$LINK: CAS 92-82-0
CH$LINK: CHEBI 36674
CH$LINK: PUBCHEM CID:4757
CH$LINK: INCHIKEY PCNDJXKNXGMECE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4593
CH$LINK: COMPTOX DTXSID2059069

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.356 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 181.0763
MS$FOCUSED_ION: PRECURSOR_M/Z 181.076
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$SPLASH: splash10-001i-0900000000-5d73cb32082acccb175d
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  77.0378 9890 6
  95.0489 2490 1
  154.0648 13400 8
  179.06 6772 4
  180.0676 16312 10
  181.0755 1500350 999
//