ACCESSION: MSBNK-Fiocruz-FIO00834
RECORD_TITLE: Bufalin; 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] CBA45_Bufalin_pos_50eV_1-1_01_1751.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 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$SPLASH: splash10-0532-0900000000-2b4ac6c6bdef3626685a
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  91.054700 239.000000 147
  93.068200 330.000000 203
  95.085700 382.000000 235
  105.070600 899.000000 553
  107.085000 890.000000 547
  109.101000 530.000000 326
  119.085800 950.000000 584
  121.101600 796.000000 490
  123.044800 424.000000 261
  129.070400 291.000000 179
  131.086000 1042.000000 641
  133.101500 1214.000000 747
  135.116800 526.000000 324
  137.060200 237.000000 146
  143.086200 855.000000 526
  145.101600 1466.000000 902
  147.116900 1624.000000 999
  148.120800 215.000000 132
  149.132500 320.000000 197
  155.085500 386.000000 237
  157.101600 559.000000 344
  159.116900 1164.000000 716
  160.121500 265.000000 163
  161.132800 1424.000000 876
  169.100700 346.000000 213
  171.116800 382.000000 235
  173.132500 603.000000 371
  181.101600 214.000000 132
  183.116800 430.000000 265
  185.132200 438.000000 269
  187.148100 410.000000 252
  189.091000 343.000000 211
  195.117200 204.000000 125
  197.132200 462.000000 284
  199.148000 413.000000 254
  201.163600 227.000000 140
  369.242500 469.000000 289
//