ACCESSION: MSBNK-UFZ-UA005801
RECORD_TITLE: 2,3-Phenazinediamine; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M (1), Dann J (1), Jaeger F (2), Brack W (1), Krauss M (1), (1) Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany, (2) Synchem UG & Co. KG, Felsberg-Altenburg, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Dann J, Jaeger F, Brack W, Krauss M (2017) Environ. Sci. Technol. 51:4681-4688, DOI:10.1021/acs.est.7b00426. Identification of Mutagenic Aromatic Amines in River Samples with Industrial Wastewater Impact
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 58

CH$NAME: 2,3-Phenazinediamine
CH$NAME: Phenazine-2,3-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₀N₄
CH$EXACT_MASS: 210.0905
CH$SMILES: c1ccc2c(c1)nc3cc(c(cc3n2)N)N
CH$IUPAC: InChI=1S/C12H10N4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H,13-14H2
CH$LINK: CAS 655-86-7
CH$LINK: PUBCHEM CID:410099
CH$LINK: INCHIKEY VZPGINJWPPHRLS-UHFFFAOYSA-N

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.568 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 211.0976
MS$FOCUSED_ION: PRECURSOR_M/Z 211.0978
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0

PK$SPLASH: splash10-03di-0190000000-16f463488c068305c575
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.0601 C11H7N2+ 1 167.0604 -1.67
  184.0867 C11H10N3+ 1 184.0869 -1.26
  194.0711 C12H8N3+ 1 194.0713 -0.86
  195.0789 C12H9N3+ 1 195.0791 -0.97
  210.0898 C12H10N4+ 1 210.09 -0.88
  211.0976 C12H11N4+ 1 211.0978 -1.13
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  167.0601 1014692.9 17
  184.0867 3998759 70
  194.0711 2755435 48
  195.0789 1374954 24
  210.0898 1815833.1 31
  211.0976 56922672 999
//