ACCESSION: MSBNK-Univ_Toyama-TY000102
RECORD_TITLE: Cinobufotalin; 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$NAME: Cinobufotalin
CH$NAME: (3beta,5beta,15beta,16beta)-16-(Acetyloxy)-14,15-epoxy-3,5-dihydroxy-bufa-20,22-dienolide
CH$NAME: 14,15beta-Epoxy-3beta,5,16beta-trihydroxy-5beta-bufa-20,22-dienolide 16-acetate
CH$NAME: 14,15-Epoxy-14H-cyclopenta[a]phenanthrene bufa-20,22-dienolide deriv.
CH$COMPOUND_CLASS: Natural Product; Steroid
CH$FORMULA: C26H34O7
CH$EXACT_MASS: 458.23045
CH$SMILES: C(OC(C5C(C=6)=COC(=O)C6)C(C(C52C)1C(C4)(C(C(C)(C(O)3C4)CCC(C3)O)(CC2)[H])[H])O1)(C)=O
CH$IUPAC: InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1
CH$LINK: CAS
1108-68-5
CH$LINK: INCHIKEY
KBKUJJFDSHBPPA-ZNCGZLKOSA-N
AC$INSTRUMENT: LCMS-IT-TOF
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$CHROMATOGRAPHY: RETENTION_TIME 18.680783 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN
MS$FOCUSED_ION: BASE_PEAK 517.246500
MS$FOCUSED_ION: ION_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-014i-0000090000-4b3d42d4ecf3eeab7a01
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
218.896200 44871.000000 7
238.050400 23428.000000 4
268.767900 42885.000000 7
278.928800 23428.000000 4
279.362300 23428.000000 4
297.922300 23428.000000 4
357.783300 23428.000000 4
365.972600 23428.000000 4
374.347500 23428.000000 4
397.201200 56585.000000 9
415.211500 23428.000000 4
416.210800 23428.000000 4
417.113000 23428.000000 4
431.243300 23428.000000 4
444.960100 56585.000000 9
445.953900 23428.000000 4
457.225800 521769.000000 86
458.212600 127439.000000 21
459.241700 78028.000000 13
461.241400 23428.000000 4
475.235100 66314.000000 11
476.241100 23428.000000 4
493.208000 270281.000000 45
494.190200 44871.000000 7
495.194700 89517.000000 15
496.200300 23428.000000 4
499.931800 23428.000000 4
503.224600 310723.000000 51
504.238300 133957.000000 22
505.209800 23428.000000 4
517.246500 6065116.000000 999
517.465100 121475.000000 20
517.639900 112674.000000 19
517.946100 77035.000000 13
518.252300 2378914.000000 392
518.646100 47650.000000 8
519.259100 502564.000000 83
520.223000 3155479.000000 520
520.880700 23428.000000 4
521.209800 894722.000000 147
521.824200 23428.000000 4
522.219400 170886.000000 28
555.180500 23428.000000 4
568.115900 23428.000000 4
571.235100 199633.000000 33
572.223200 35142.000000 6
621.155000 23428.000000 4
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793.225900 46631.000000 8
803.789100 35142.000000 6
810.724200 23428.000000 4
815.409800 35142.000000 6
824.600800 44871.000000 7
829.658500 90510.000000 15
849.539400 23428.000000 4
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1455.166500 35142.000000 6
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1920.455900 23428.000000 4
//
