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MassBank Record: PB005982

Safranin; LC-ESI-QTOF; MS2; CE:30 eV; M+

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

ACCESSION: PB005982
RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-014i-0039000000-7cf1ae0020d0c9ea736e
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  196.085 10.010 0
  197.093 40.040 3
  198.098 10.010 0
  208.091 10.010 0
  209.097 10.010 0
  210.100 110.110 10
  211.106 70.070 6
  212.112 40.040 3
  213.111 10.010 0
  220.083 10.010 0
  221.092 20.020 1
  222.100 40.040 3
  223.096 170.170 16
  224.101 20.020 1
  237.110 230.230 22
  238.118 1081.081 107
  239.120 140.140 13
  248.114 10.010 0
  256.094 20.020 1
  257.101 20.020 1
  258.101 10.010 0
  259.107 10.010 0
  260.114 30.030 2
  261.120 10.010 0
  269.102 10.010 0
  270.108 10.010 0
  271.114 20.020 1
  272.114 40.040 3
  273.122 200.200 19
  274.128 100.100 9
  275.134 20.020 1
  279.088 10.010 0
  280.095 60.060 5
  281.102 50.050 4
  282.100 50.050 4
  283.106 90.090 8
  284.111 100.100 9
  285.111 50.050 4
  286.128 50.050 4
  287.136 90.090 8
  288.144 180.180 17
  289.147 20.020 1
  296.114 20.020 1
  297.122 220.220 21
  298.128 410.410 40
  299.126 1161.161 115
  300.131 620.621 61
  301.135 80.080 7
  313.140 120.120 11
  314.147 230.230 22
  314.944 10.010 0
  315.156 10000.000 999
  316.159 1781.782 177
  317.161 20.020 1
//

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