ACCESSION: MSBNK-Fiocruz-FIO00466
RECORD_TITLE: Mepacrine; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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 20 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$FOCUSED_ION: BASE_PEAK 400.214800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udl-0423900000-9f5ab94c444b1766bd01
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  142.159200 33539.000000 730
  143.162400 2800.000000 61
  157.170000 2090.000000 46
  244.051900 11259.000000 245
  245.055300 1518.000000 33
  246.049100 2953.000000 64
  259.062700 1236.000000 27
  327.125600 16918.000000 368
  328.128800 3017.000000 66
  329.122700 4359.000000 95
  330.125900 834.000000 18
  400.214800 45881.000000 999
  401.218000 10763.000000 234
  402.212300 14515.000000 316
  403.215000 2885.000000 63
//