ACCESSION: MSBNK-Fiocruz-FIO00812
RECORD_TITLE: Brucine; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2019.01.14
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA35_Brucine_pos_20eV_1-3_01_1627.txt

CH$NAME: Brucine
CH$COMPOUND_CLASS: Natural Product; Indole alkaloids
CH$FORMULA: C₂₃H₂₆N₂O₄
CH$EXACT_MASS: 394.18926
CH$SMILES: COc(c(OC)7)cc(c(c7)1)N(C(=O)5)[C@@]([H])([C@]([H])42)[C@](C6)1[C@@]([H])(N3C6)C[C@@]([H])(C(=CCO[C@@]([H])(C5)4)C3)2
CH$IUPAC: InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
CH$LINK: KEGG C09084
CH$LINK: INCHIKEY RRKTZKIUPZVBMF-IBTVXLQLSA-N
CH$LINK: COMPTOX DTXSID2024662

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 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.4

PK$SPLASH: splash10-0002-0009000000-a439535871163ee09d3c
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  395.197000 192071.000000 999
  396.200200 42033.000000 219
  397.202900 6150.000000 32
//