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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000192

Safranin; LC-ESI-ITFT; MS2; CE 70 eV; [M]+

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

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000192
RECORD_TITLE: Safranin; LC-ESI-ITFT; MS2; CE 70 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 70eV
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$CHROMATOGRAPHY: RETENTION_TIME 654.959 s
AC$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$SPLASH: splash10-0f6t-0092000000-4702543f9ce618550401
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  89.732895 6168.662598 7
  94.480751 6247.650391 7
  120.440704 6600.384766 7
  121.028473 5611.491211 6
  145.419327 5388.0 6
  145.677475 6677.633789 7
  151.552063 7246.104004 8
  155.682281 6500.708984 7
  196.086319 6946.840332 7
  197.095123 45146.433594 48
  197.52626 6002.941406 6
  208.101349 10754.646484 11
  210.102676 54909.292969 59
  211.110535 13863.80957 15
  212.118408 38526.546875 41
  222.111038 9630.430664 10
  223.099091 34135.210938 36
  237.113739 47030.851562 50
  238.121628 565384.3125 604
  239.125412 88962.351562 95
  248.116989 11073.482422 12
  256.099762 14416.170898 15
  258.749847 6062.241699 6
  259.110352 14185.794922 15
  260.118134 9705.927734 10
  261.12561 12647.93457 14
  271.12735 11069.165039 12
  272.116364 16421.037109 18
  273.125946 102003.1875 109
  274.133636 80524.679688 86
  275.140717 9036.75 10
  279.096161 10877.443359 12
  280.100006 35503.820312 38
  281.107666 32581.863281 35
  283.11026 77845.101562 83
  284.120331 66361.59375 71
  285.110748 25028.804688 27
  286.134613 44213.179688 47
  287.141602 41974.5 45
  288.149872 228955.3125 245
  289.153412 50069.125 53
  294.716583 5998.064941 6
  296.11969 8732.371094 9
  297.126495 193636.671875 207
  298.134216 499583.34375 534
  299.129181 935356.6875 999
  300.135712 791071.875 845
  301.140106 155184.0 166
//

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