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MassBank Record: PB005981

Safranin; LC-ESI-QTOF; MS2; CE:25 eV; M+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PB005981
RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-014i-0009000000-1f3955e1e5f08c84321d
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  210.099 10.010 0
  223.097 20.020 1
  237.110 30.030 2
  238.118 190.190 18
  239.121 20.020 1
  273.121 30.030 2
  274.128 20.020 1
  280.095 10.010 0
  281.101 10.010 0
  283.106 10.010 0
  284.112 20.020 1
  285.109 10.010 0
  286.127 10.010 0
  287.135 10.010 0
  288.145 40.040 3
  297.120 30.030 2
  298.128 100.100 9
  299.125 230.230 22
  300.131 150.150 14
  301.133 20.020 1
  313.139 20.020 1
  314.147 50.050 4
  314.937 10.010 0
  315.156 10000.000 999
  316.159 1721.722 171
  317.161 20.020 1
//

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