ACCESSION: MSBNK-Fiocruz-FIO00833
RECORD_TITLE: Bufalin; 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] CBA45_Bufalin_pos_40eV_1-1_01_1750.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 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$SPLASH: splash10-0bta-0921000000-b1f3983c5edf861f3697
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  95.085100 312.000000 163
  105.070200 314.000000 164
  107.085800 922.000000 481
  109.101700 546.000000 285
  117.070200 190.000000 99
  119.086000 671.000000 350
  121.101500 986.000000 514
  122.105900 176.000000 92
  123.044200 334.000000 174
  131.085700 526.000000 274
  133.101500 1050.000000 547
  135.117200 1056.000000 551
  137.060000 244.000000 127
  143.085200 316.000000 165
  145.101500 1045.000000 545
  147.117100 1862.000000 971
  148.121200 168.000000 88
  149.132700 791.000000 412
  155.086500 241.000000 126
  157.101400 498.000000 260
  159.116900 1122.000000 585
  160.120700 186.000000 97
  161.132600 1916.000000 999
  162.136900 262.000000 137
  163.147600 228.000000 119
  169.101100 206.000000 107
  171.117100 411.000000 214
  173.132200 753.000000 393
  175.075200 315.000000 164
  175.147900 402.000000 210
  177.090600 182.000000 95
  183.115700 268.000000 140
  185.131600 422.000000 220
  187.148100 566.000000 295
  189.090600 656.000000 342
  191.106900 209.000000 109
  195.116700 193.000000 101
  197.132600 350.000000 182
  199.148000 649.000000 338
  201.163700 338.000000 176
  203.106000 202.000000 105
  211.146200 182.000000 95
  213.164600 456.000000 238
  215.179400 317.000000 165
  225.128500 271.000000 141
  227.108300 187.000000 98
  229.123100 259.000000 135
  231.138400 170.000000 89
  241.122100 288.000000 150
  243.137500 482.000000 251
  255.210700 1062.000000 554
  256.214800 226.000000 118
  257.153700 193.000000 101
  269.153100 211.000000 110
  333.220500 174.000000 91
  351.231900 674.000000 351
  352.235600 233.000000 121
  369.242800 1333.000000 695
  370.246400 452.000000 236
  387.253400 589.000000 307
  388.255300 221.000000 115
//