ACCESSION: MSBNK-IPB_Halle-PB005963
RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:20 eV; M+
DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2561
COMMENT: CONFIDENCE confident structure

CH$NAME: Safranin
CH$NAME: 3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₀H₁₉N₄⁺
CH$EXACT_MASS: 315.16097
CH$SMILES: CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1
CH$LINK: INCHIKEY WULISCVZERSMML-UHFFFAOYSA-O
CH$LINK: PUBCHEM CID:2723801
CH$LINK: COMPTOX DTXSID40369103

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-014i-0009000000-d76884d15cd54658d12c
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  238.118 30.030 2
  298.128 20.020 1
  299.125 30.030 2
  300.132 20.020 1
  314.925 10.010 0
  315.156 10000.000 999
  316.159 1651.652 164
  317.162 20.020 1
//