ACCESSION: MSBNK-Fiocruz-FIO00351
RECORD_TITLE: Crystal violet; LC-ESI-QTOF; MS2; [M]+; CE: 50eV
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_50eV_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 50 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$FOCUSED_ION: BASE_PEAK 356.213300
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0a4i-0009000000-cf0884f0a8324da15f74
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  235.123100 9892.000000 17
  236.130300 9400.000000 16
  251.154500 21317.000000 37
  284.143500 6994.000000 12
  327.185500 7710.000000 13
  328.193700 32886.000000 57
  329.198900 11788.000000 20
  340.181400 11061.000000 19
  341.187500 6060.000000 10
  356.213300 580810.000000 999
  356.256600 9182.000000 16
  357.216400 153304.000000 264
  358.219600 17358.000000 30
  372.244200 138998.000000 239
  373.247300 32449.000000 56
//