ACCESSION: MSBNK-IPB_Halle-PB005984
RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-000b-0091000000-51a17a2068de36f4a0aa
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  115.054 10.010 0
  130.065 10.010 0
  131.059 10.010 0
  141.065 10.010 0
  143.069 10.010 0
  144.076 10.010 0
  145.073 30.030 2
  146.076 10.010 0
  152.058 10.010 0
  153.063 10.010 0
  154.065 10.010 0
  155.060 30.030 2
  157.069 10.010 0
  158.071 10.010 0
  160.085 10.010 0
  165.067 40.040 3
  166.064 40.040 3
  167.070 120.120 11
  168.070 60.060 5
  169.073 70.070 6
  170.077 30.030 2
  171.087 10.010 0
  172.084 10.010 0
  179.065 30.030 2
  180.073 60.060 5
  181.078 60.060 5
  182.080 110.110 10
  183.086 70.070 6
  184.087 20.020 1
  185.094 10.010 0
  186.101 10.010 0
  191.067 20.020 1
  192.067 30.030 2
  193.075 90.090 8
  194.079 80.080 7
  195.081 200.200 19
  196.085 530.530 52
  197.092 1331.331 132
  198.098 390.390 38
  199.101 30.030 2
  203.062 20.020 1
  204.069 50.050 4
  205.072 100.100 9
  206.071 280.280 27
  207.079 200.200 19
  208.082 330.330 32
  209.091 220.220 21
  210.099 3793.794 378
  210.235 10.010 0
  211.106 2242.242 223
  212.109 560.561 55
  213.111 80.080 7
  217.077 10.010 0
  218.081 50.050 4
  219.085 50.050 4
  220.084 760.761 75
  221.091 760.761 75
  222.095 1151.151 114
  223.095 2692.693 268
  224.099 370.370 36
  225.106 20.020 1
  227.065 10.010 0
  228.074 20.020 1
  229.075 40.040 3
  230.085 30.030 2
  231.087 100.100 9
  232.093 80.080 7
  233.096 160.160 15
  234.100 70.070 6
  235.096 100.100 9
  236.105 160.160 15
  236.991 10.010 0
  237.110 7157.157 714
  237.302 10.010 0
  237.477 10.010 0
  237.936 10.010 0
  238.117 7597.598 758
  239.121 890.891 88
  240.125 10.010 0
  241.079 30.030 2
  242.083 100.100 9
  243.086 70.070 6
  244.091 70.070 6
  245.100 160.160 15
  246.103 140.140 13
  247.109 190.190 18
  248.114 210.210 20
  249.120 40.040 3
  252.078 10.010 0
  253.078 30.030 2
  254.087 50.050 4
  255.089 380.380 37
  256.095 600.601 59
  257.098 620.621 61
  258.099 540.540 53
  259.106 280.280 27
  260.115 370.370 36
  261.121 140.140 13
  262.129 90.090 8
  263.134 10.010 0
  265.073 20.020 1
  266.080 110.110 10
  267.083 130.130 12
  268.086 180.180 17
  269.102 400.400 39
  270.107 460.460 45
  271.113 620.621 61
  272.115 1601.602 159
  273.122 2432.432 242
  274.128 850.851 84
  275.133 120.120 11
  276.133 10.010 0
  279.087 590.591 58
  280.095 1141.141 113
  281.099 690.691 68
  282.100 1371.371 136
  283.105 1101.101 109
  284.106 1961.962 195
  285.111 770.771 76
  286.129 1451.451 144
  287.136 1461.461 145
  288.143 750.751 74
  289.147 110.110 10
  294.098 10.010 0
  295.106 80.080 7
  296.114 690.691 68
  297.121 2392.392 238
  298.126 2552.552 254
  298.791 10.010 0
  298.893 10.010 0
  298.958 10.010 0
  299.125 10000.000 999
  299.413 10.010 0
  299.524 10.010 0
  299.719 10.010 0
  299.830 10.010 0
  300.130 2892.893 288
  301.135 260.260 25
  311.125 40.040 3
  312.130 100.100 9
  313.140 1731.732 172
  314.147 1131.131 112
  315.156 5705.706 569
  316.159 1081.081 107
  317.118 30.030 2
  329.111 10.010 0
//