ACCESSION: MSBNK-Univ_Toyama-TY000101
RECORD_TITLE: Cinobufagin; LC-ESI-ITTOF; MS; [M+CH3COOH-H]-
DATE: 2016.01.19 (Created 2010.06.22, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Cinobufagin
CH$NAME: (3beta,5beta,15beta,16beta)-16-(Acetyloxy)-14,15-epoxy-3-hydroxy-bufa-20,22-dienolide
CH$NAME: 14,15beta-Epoxy-3beta,16beta-dihydroxy-5beta-bufa-20,22-dienolide 16-acetate
CH$NAME: 14,15-Epoxy-14H-cyclopenta[a]phenanthrene bufa-20,22-dienolide deriv.
CH$NAME: Cinobufagine
CH$COMPOUND_CLASS: Natural Product; Steroid
CH$FORMULA: C₂₆H₃₄O₆
CH$EXACT_MASS: 442.23554
CH$SMILES: C(OC(C5C(C=6)=COC(=O)C6)C(C(C52C)(C(C4)(C(C(C)(C([H])3C4)CCC(C3)O)(CC2)[H])[H])1)O1)(C)=O
CH$IUPAC: InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1
CH$LINK: CAS 470-37-1
CH$LINK: INCHIKEY SCULJPGYOQQXTK-OLRINKBESA-N

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 21.397450 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 501.243300
MS$FOCUSED_ION: ION_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0000190000-558fae5b76a7ce5518a0
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  222.995600 73844.000000 4
  273.769100 73844.000000 4
  381.202000 211460.000000 10
  385.303000 73844.000000 4
  399.214600 73844.000000 4
  400.213600 73844.000000 4
  401.810800 73844.000000 4
  406.757000 73844.000000 4
  415.250700 141431.000000 7
  441.218100 177995.000000 9
  459.241700 1240487.000000 61
  460.230700 494323.000000 24
  462.873200 73844.000000 4
  477.206300 438985.000000 21
  479.202600 209018.000000 10
  485.216500 601633.000000 29
  486.211900 215276.000000 11
  487.229500 969873.000000 47
  488.226900 387013.000000 19
  492.162900 73844.000000 4
  495.472800 73844.000000 4
  501.243300 20411604.000000 999
  501.458500 316328.000000 15
  501.652200 391193.000000 19
  501.932000 245582.000000 12
  502.255000 8011032.000000 392
  502.578100 141431.000000 7
  503.246100 3346673.000000 164
  504.238300 2680429.000000 131
  505.231300 610723.000000 30
  506.225400 141431.000000 7
  507.177200 73844.000000 4
  712.057100 73844.000000 4
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  929.101200 73844.000000 4
  934.028600 73844.000000 4
  962.435500 73844.000000 4
  976.558200 73844.000000 4
  1010.298100 141431.000000 7
  1062.702500 73844.000000 4
  1080.317600 73844.000000 4
  1081.739400 73844.000000 4
  1086.390400 73844.000000 4
  1087.721100 73844.000000 4
  1143.013100 73844.000000 4
  1152.062700 73844.000000 4
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  1241.301800 73844.000000 4
  1754.293100 73844.000000 4
  1835.261400 73844.000000 4
//