ACCESSION: MSBNK-Fiocruz-FIO00469
RECORD_TITLE: Mepacrine; LC-ESI-QTOF; MS2; [M+H]+; 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] CB204_Mepacrine_pos_50eV_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 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$FOCUSED_ION: BASE_PEAK 142.159400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0591000000-00e303f9525d62f012d4
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  86.095400 2951.000000 171
  98.096400 659.000000 38
  112.112900 574.000000 33
  114.128200 281.000000 16
  140.143700 217.000000 13
  142.159400 17217.000000 999
  143.162400 1638.000000 95
  201.033800 887.000000 51
  203.031300 264.000000 15
  216.044600 4983.000000 289
  217.047700 603.000000 35
  218.041700 1408.000000 82
  228.044600 343.000000 20
  229.028900 811.000000 47
  231.025500 220.000000 13
  235.086700 188.000000 11
  236.094100 348.000000 20
  240.044700 905.000000 53
  241.047700 191.000000 11
  242.041800 291.000000 17
  243.045200 261.000000 15
  244.043600 3038.000000 176
  245.044900 585.000000 34
  246.040500 1069.000000 62
  257.047300 1022.000000 59
  258.053900 354.000000 21
  259.063000 7443.000000 432
  260.065900 1204.000000 70
  261.060200 2465.000000 143
  262.063500 297.000000 17
  269.047200 195.000000 11
  271.063000 2527.000000 147
  272.066100 422.000000 24
  273.060200 671.000000 39
  283.063600 219.000000 13
  285.078600 408.000000 24
  327.125800 2587.000000 150
  328.128800 535.000000 31
  329.123500 846.000000 49
//