ACCESSION: MSBNK-IPB_Halle-PB005983
RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-014r-0095000000-6c9eb2cf497b4904ba8b
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  167.070 20.020 1
  168.075 10.010 0
  180.076 10.010 0
  181.078 10.010 0
  182.079 20.020 1
  183.087 10.010 0
  193.073 10.010 0
  194.077 10.010 0
  195.083 30.030 2
  196.086 80.080 7
  197.093 360.360 35
  198.097 90.090 8
  199.102 10.010 0
  204.070 10.010 0
  205.074 20.020 1
  206.075 40.040 3
  207.083 50.050 4
  208.089 100.100 9
  209.094 50.050 4
  210.100 770.771 76
  211.106 540.540 53
  212.111 180.180 17
  213.111 40.040 3
  219.087 10.010 0
  220.084 140.140 13
  221.091 180.180 17
  222.096 290.290 28
  223.095 910.911 90
  224.100 140.140 13
  231.087 10.010 0
  232.093 20.020 1
  233.098 30.030 2
  234.101 30.030 2
  235.100 20.020 1
  236.105 40.040 3
  237.110 1791.792 178
  238.117 4144.144 413
  239.121 480.480 47
  240.126 10.010 0
  242.083 10.010 0
  243.087 20.020 1
  244.090 10.010 0
  245.097 20.020 1
  246.103 30.030 2
  247.110 40.040 3
  248.114 70.070 6
  249.119 20.020 1
  255.089 50.050 4
  256.095 150.150 14
  257.099 130.130 12
  258.099 120.120 11
  259.107 80.080 7
  260.114 170.170 16
  261.120 50.050 4
  262.129 30.030 2
  266.078 20.020 1
  267.084 20.020 1
  268.084 30.030 2
  269.100 70.070 6
  270.109 130.130 12
  271.114 150.150 14
  272.114 340.340 33
  273.122 1031.031 102
  274.127 410.410 40
  275.134 70.070 6
  279.087 90.090 8
  280.095 400.400 39
  281.100 220.220 21
  282.099 350.350 34
  283.105 440.440 43
  284.109 520.520 51
  285.111 250.250 24
  286.127 360.360 35
  287.135 490.490 48
  288.144 530.530 52
  289.146 80.080 7
  296.113 140.140 13
  297.121 980.981 97
  298.127 1251.251 124
  299.125 4634.635 462
  300.130 1821.822 181
  301.135 190.190 18
  312.121 20.020 1
  313.139 650.651 64
  314.147 730.731 72
  314.917 10.010 0
  315.155 10000.000 999
  315.510 10.010 0
  315.617 10.010 0
  316.158 1841.842 183
  317.160 20.020 1
  329.111 10.010 0
//