ACCESSION: MSBNK-Fiocruz-FIO00003
RECORD_TITLE: Ajmalicine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (Created 2013.02.26)
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] CB001_Ajmalicine_pos_30eV_CB000004.txt

CH$NAME: Ajmalicine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C₂₁H₂₄N₂O₃
CH$EXACT_MASS: 352.17869
CH$SMILES: CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45
CH$IUPAC: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
CH$LINK: CAS 483-04-5
CH$LINK: KEGG C09024
CH$LINK: KNAPSACK C00001678
CH$LINK: NIKKAJI J13.108C
CH$LINK: PUBCHEM 11216
CH$LINK: INCHIKEY GRTOGORTSDXSFK-XJTZBENFSA-N
CH$LINK: COMPTOX DTXSID60904151

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$FOCUSED_ION: BASE_PEAK 144.081100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0911000000-964ec315a22d564ed425
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  144.081100 214442.000000 999
  145.084100 16578.000000 77
  156.080800 2366.000000 11
  158.096500 3097.000000 14
  170.096300 6614.000000 31
  178.086200 9122.000000 42
  199.122900 2728.000000 13
  210.112300 16886.000000 79
  222.112400 4781.000000 22
  252.101800 4411.000000 21
  278.117500 3300.000000 15
  284.127900 4718.000000 22
  321.159700 6275.000000 29
  353.186200 33623.000000 157
  354.189300 6595.000000 31
//