ACCESSION: MSBNK-Fiocruz-FIO00832
RECORD_TITLE: Bufalin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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] CBA45_Bufalin_pos_30eV_1-1_01_1749.txt

CH$NAME: Bufalin
CH$COMPOUND_CLASS: Natural Product; Steroids
CH$FORMULA: C₂₄H₃₄O₄
CH$EXACT_MASS: 386.24571
CH$SMILES: C(C1([H])4)(C)(C5)C([H])(CC(O)C5)CCC(C(C(C)(CC4)2)(O)CCC2C(C=3)=COC(=O)C3)1[H]
CH$IUPAC: InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
CH$LINK: KEGG C16922
CH$LINK: INCHIKEY QEEBRPGZBVVINN-BMPKRDENSA-N
CH$LINK: COMPTOX DTXSID90873563

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 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$SPLASH: splash10-000i-0549000000-5b0f39df38065a2f092a
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  107.085200 452.000000 49
  109.101800 372.000000 40
  119.086200 212.000000 23
  121.101300 654.000000 71
  123.117200 248.000000 27
  131.085400 251.000000 27
  133.101600 533.000000 58
  135.117200 828.000000 90
  143.086200 184.000000 20
  145.101100 564.000000 61
  147.116800 931.000000 101
  149.132300 632.000000 69
  151.075900 184.000000 20
  157.100900 182.000000 20
  159.117300 808.000000 88
  161.132600 1567.000000 170
  162.135300 186.000000 20
  163.147600 299.000000 33
  165.091300 191.000000 21
  171.117000 225.000000 24
  173.132300 512.000000 56
  175.148400 385.000000 42
  177.090800 166.000000 18
  179.106400 172.000000 19
  185.131700 320.000000 35
  187.148700 274.000000 30
  189.090400 488.000000 53
  191.106300 268.000000 29
  195.117000 173.000000 19
  197.131700 202.000000 22
  199.148300 354.000000 38
  201.162900 440.000000 48
  203.106200 332.000000 36
  209.132500 152.000000 17
  211.147800 177.000000 19
  213.163700 267.000000 29
  215.179200 317.000000 34
  217.121800 258.000000 28
  219.137900 180.000000 20
  225.127700 232.000000 25
  229.121500 305.000000 33
  231.138100 322.000000 35
  241.122000 277.000000 30
  243.137500 615.000000 67
  244.141900 158.000000 17
  245.153500 164.000000 18
  253.194900 276.000000 30
  255.210200 2494.000000 271
  256.214800 515.000000 56
  257.153000 273.000000 30
  267.210800 228.000000 25
  269.153800 468.000000 51
  273.220800 316.000000 34
  285.221400 163.000000 18
  291.211300 190.000000 21
  295.169300 204.000000 22
  305.226800 217.000000 24
  323.236200 301.000000 33
  333.221300 512.000000 56
  334.226000 167.000000 18
  341.247600 295.000000 32
  351.232000 3169.000000 345
  352.235800 970.000000 105
  369.242700 2337.000000 254
  370.245700 590.000000 64
  387.253200 9189.000000 999
  388.256400 2273.000000 247
  389.259200 382.000000 42
//