ACCESSION: MSBNK-Fiocruz-FIO00472
RECORD_TITLE: Mepacrine; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
DATE: 2016.01.19 (Created 2013.04.08)
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_neg_30eV_000037.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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 398.200200
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0019100000-85abeddd06ff2cce1fc9
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  269.047500 458.000000 399
  271.045600 148.000000 129
  347.201400 668.000000 582
  348.203800 166.000000 145
  354.139000 197.000000 172
  383.176600 851.000000 741
  384.180800 231.000000 201
  385.173500 288.000000 251
  398.200200 1147.000000 999
  399.203500 296.000000 258
  400.198900 410.000000 357
  401.201500 102.000000 89
//