ACCESSION: MSBNK-Fiocruz-FIO00350
RECORD_TITLE: Crystal violet; LC-ESI-QTOF; MS2; [M]+; CE: 40eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB146_Crystal-violet_pos_40eV_CB000055.txt

CH$NAME: Crystal violet
CH$COMPOUND_CLASS: Non-Natural Product; Drug
CH$FORMULA: C₂₅H₃₀N₃⁺
CH$EXACT_MASS: 372.244
CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C
CH$IUPAC: InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1
CH$LINK: CAS 548-62-9
CH$LINK: KEGG D01046
CH$LINK: NIKKAJI J252.842H
CH$LINK: PUBCHEM CID:3468
CH$LINK: INCHIKEY LGLFFNDHMLKUMI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10873000

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 372.244300
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-00di-0009000000-6fb9c471131023c432df
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  251.154100 15412.000000 26
  328.193300 10700.000000 18
  356.212700 197042.000000 329
  357.217100 55247.000000 92
  358.220900 7884.000000 13
  372.244300 597676.000000 999
  373.247200 144734.000000 242
  374.250100 16319.000000 27
//