ACCESSION: MSBNK-RIKEN-PR100468
RECORD_TITLE: Safranine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Safranine
CH$NAME: 2,8-Dimethylphenosafranine
CH$NAME: Gossypimine
CH$NAME: Tolusafranine
CH$COMPOUND_CLASS: Phenazine
CH$FORMULA: C₂₀H₁₉N₄⁺
CH$EXACT_MASS: 315.16097
CH$SMILES: c(c4)ccc(c4)[n+1](c21)c(c3)c(cc(C)c(N)3)nc(cc(C)c(N)c2)1
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: CAS 7006-08-8
CH$LINK: CHEMSPIDER 2005992
CH$LINK: PUBCHEM CID:2723801
CH$LINK: INCHIKEY WULISCVZERSMML-UHFFFAOYSA-O
CH$LINK: COMPTOX DTXSID40369103

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 315.16094
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-014i-0069000000-a7cfcb7ae2abcff58320
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  210.1132 2148 233
  237.1252 2428 263
  238.1325 2361 256
  299.1430 2909 315
  315.1609 9217 999
  315.6059 2965 321
  315.6922 2569 278
//