ACCESSION: MSBNK-Fiocruz-FIO00815
RECORD_TITLE: Brucine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_1-3_01_1630.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 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 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$SPLASH: splash10-0007-0095000000-4bc02f141fe511a5cdd3
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  106.065200 405.000000 12
  108.081200 1050.000000 32
  122.060400 920.000000 28
  124.076000 1295.000000 40
  147.068800 335.000000 10
  148.076300 570.000000 18
  176.070300 406.000000 12
  177.078200 339.000000 10
  178.086200 1463.000000 45
  184.075500 414.000000 13
  185.083300 1417.000000 44
  190.085700 1162.000000 36
  192.065300 1083.000000 33
  197.083600 734.000000 23
  198.055000 546.000000 17
  200.070100 330.000000 10
  201.077900 525.000000 16
  204.101600 1164.000000 36
  212.070100 713.000000 22
  213.078200 10011.000000 308
  214.082500 1537.000000 47
  216.101700 5364.000000 165
  217.105100 817.000000 25
  226.086100 732.000000 22
  227.093200 1370.000000 42
  228.101300 1305.000000 40
  229.073200 8857.000000 272
  230.078000 1514.000000 47
  231.114200 350.000000 11
  236.070500 439.000000 13
  240.101200 480.000000 15
  242.081100 580.000000 18
  243.088000 871.000000 27
  244.096800 32518.000000 999
  245.100200 4483.000000 138
  246.105100 835.000000 26
  249.079400 443.000000 14
  250.085200 463.000000 14
  251.094100 3487.000000 107
  252.098500 826.000000 25
  254.117600 2740.000000 84
  255.120700 459.000000 14
  256.096500 2322.000000 71
  257.102000 614.000000 19
  258.112000 1347.000000 41
  260.092100 771.000000 24
  262.086000 567.000000 17
  263.094000 3303.000000 101
  264.099600 1197.000000 37
  265.074200 785.000000 24
  266.080600 485.000000 15
  267.088700 3580.000000 110
  268.093600 878.000000 27
  270.112900 515.000000 16
  272.092600 615.000000 19
  276.101700 357.000000 11
  277.108300 469.000000 14
  278.117400 1154.000000 35
  279.089400 551.000000 17
  280.097200 3440.000000 106
  281.102700 1325.000000 41
  282.112400 6622.000000 203
  283.116800 1333.000000 41
  284.093400 438.000000 13
  288.102100 399.000000 12
  289.109200 513.000000 16
  290.117500 365.000000 11
  291.124700 854.000000 26
  292.097100 629.000000 19
  293.103300 460.000000 14
  294.112800 2230.000000 69
  295.117400 658.000000 20
  296.126800 527.000000 16
  297.100600 420.000000 13
  298.107200 690.000000 21
  301.110000 1113.000000 34
  304.097400 379.000000 12
  305.105400 331.000000 10
  306.112800 2051.000000 63
  307.118800 1127.000000 35
  308.126000 854.000000 26
  309.126900 507.000000 16
  317.105200 579.000000 18
  318.111700 371.000000 11
  319.119700 757.000000 23
  320.127300 555.000000 17
  321.136100 2358.000000 72
  322.143200 3320.000000 102
  323.143700 941.000000 29
  324.123300 10255.000000 315
  325.126400 2144.000000 66
  326.132700 454.000000 14
  332.128400 1112.000000 34
  333.130800 378.000000 12
  334.133700 659.000000 20
  335.116200 568.000000 17
  336.146400 553.000000 17
  337.154000 434.000000 13
  338.138700 632.000000 19
  349.155600 932.000000 29
  350.139200 4568.000000 140
  351.141900 1244.000000 38
  352.142900 1675.000000 51
  353.146700 344.000000 11
  366.171400 461.000000 14
  367.166100 7727.000000 237
  368.168700 1663.000000 51
  379.165600 1654.000000 51
  380.172700 919.000000 28
  395.197400 13730.000000 422
  396.200200 3165.000000 97
  397.203900 545.000000 17
//