ACCESSION: MSBNK-Fiocruz-FIO00814
RECORD_TITLE: Brucine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_1-3_01_1629.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 40 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$SPLASH: splash10-0002-0029000000-915c8e10e7aaf9d1f349
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  124.076500 1159.000000 13
  213.078100 2127.000000 24
  216.102000 1040.000000 12
  229.073500 2073.000000 23
  244.096800 22782.000000 257
  245.100300 3032.000000 34
  251.094000 1366.000000 15
  254.117300 991.000000 11
  256.097000 1675.000000 19
  258.111700 993.000000 11
  263.094300 1435.000000 16
  267.088700 2086.000000 24
  280.097000 2394.000000 27
  281.102200 893.000000 10
  282.112500 9203.000000 104
  283.116100 1645.000000 19
  294.112600 1612.000000 18
  321.135700 1464.000000 17
  322.143600 3039.000000 34
  324.123400 21617.000000 244
  325.126500 3896.000000 44
  332.128700 1701.000000 19
  349.155200 1718.000000 19
  350.139100 7979.000000 90
  351.142000 1764.000000 20
  352.144300 1633.000000 18
  367.165700 18989.000000 214
  368.169000 3715.000000 42
  379.165500 1073.000000 12
  380.173000 1951.000000 22
  395.197200 88616.000000 999
  396.200300 19980.000000 225
  397.202800 2806.000000 32
//