ACCESSION: MSBNK-Fiocruz-FIO00467
RECORD_TITLE: Mepacrine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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] CB204_Mepacrine_pos_30eV_isCID-10eV_rep000007.txt

CH$NAME: Mepacrine
CH$COMPOUND_CLASS: Non-Natural Product; Drug
CH$FORMULA: C₂₃H₃₀ClN₃O
CH$EXACT_MASS: 399.20774
CH$SMILES: CCN(CC)CCCC(C)Nc(c21)c(c3)c(ccc(OC)3)nc(cc(Cl)cc2)1
CH$IUPAC: InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
CH$LINK: CAS 83-89-6
CH$LINK: KEGG D08179
CH$LINK: NIKKAJI J3.877F
CH$LINK: PUBCHEM 96024869
CH$LINK: INCHIKEY GPKJTRJOBQGKQK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7022627

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 30 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$FOCUSED_ION: BASE_PEAK 142.159100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0934000000-afa177ceaf2f17c89180
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  86.095200 739.000000 11
  142.159100 66426.000000 999
  143.162300 5139.000000 77
  244.051700 12000.000000 180
  245.055000 1509.000000 23
  246.049000 3462.000000 52
  259.062700 5255.000000 79
  260.065500 700.000000 11
  261.059700 1488.000000 22
  327.125400 25573.000000 385
  328.128700 4728.000000 71
  329.122800 7461.000000 112
  330.125500 1341.000000 20
  400.214600 2162.000000 33
  402.212000 809.000000 12
//