ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000191
RECORD_TITLE: Safranin; LC-ESI-ITFT; MS2; CE 35 eV; [M]+
DATE: 2016.01.19 (Created 2012.04.11, modified 2012.04.13)
AUTHORS: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Safranin
CH$COMPOUND_CLASS: Natural Product; Phenazine
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$LINK: PUBCHEM CID:2723801
CH$LINK: INCHIKEY WULISCVZERSMML-UHFFFAOYSA-O
CH$LINK: COMPTOX DTXSID40369103

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 653.913 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 315.16097
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-014i-0009000000-0bb55b0f6c998afb3099
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  101.390945 4417.771973 1
  113.828857 3868.384033 1
  115.695847 4437.21582 1
  121.743111 5302.071777 1
  126.799393 5343.42041 1
  150.639572 5376.970215 1
  168.158997 5144.944824 1
  190.956741 5111.803223 1
  197.096497 6912.620605 1
  197.825226 5393.691406 1
  203.914307 4634.512207 1
  210.103592 20547.6875 3
  212.118301 7728.503418 1
  223.097733 13338.646484 2
  237.11438 24554.712891 4
  238.122131 136026.9375 20
  239.125748 5262.375488 1
  240.539841 4638.018555 1
  248.032623 4362.171875 1
  255.093124 9077.25293 1
  257.097992 7461.806152 1
  260.118317 6924.729492 1
  269.11203 8978.430664 1
  270.104492 6281.96875 1
  271.112366 6487.288574 1
  272.1185 23874.113281 3
  273.126587 54790.703125 8
  274.134613 27546.269531 4
  279.094208 11145.970703 2
  280.100891 22719.203125 3
  281.112518 11348.652344 2
  282.102051 13025.774414 2
  283.112335 30004.535156 4
  284.102264 26455.361328 4
  286.13501 31370.439453 5
  287.144684 15087.677734 2
  288.150574 63599.695312 9
  291.451263 5847.259277 1
  296.119263 12783.205078 2
  297.127411 104277.226562 15
  298.135773 148619.546875 22
  299.129944 419519.40625 61
  300.137207 229448.953125 33
  301.140808 22157.732422 3
  310.454376 4317.722656 1
  314.15744 7216.308105 1
  314.522217 38964.429688 6
  314.753967 15542.083008 2
  315.16153 6844244.5 999
  316.163696 5386664.5 786
  316.409668 25698.199219 4
  316.807068 20496.232422 3
  317.166901 418414.1875 61
//