ACCESSION: MSBNK-Univ_Toyama-TY000048
RECORD_TITLE: Hypaconitine; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2008.10.10, modified 2012.05.21)
AUTHORS: Ken Tanaka
LICENSE: CC BY-SA

CH$NAME: Hypaconitine
CH$NAME: Aconitane-8,13,14,15-tetrol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,6alpha,14alpha,15alpha,1beta)-
CH$NAME: 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-8,13,14,15-tetrol deriv
CH$NAME: 4-Methylaconitane-1,6,8,13,14,15,16,18-octol, O1,O6,O16,O18,N-Penta-Me, 14-benzoyl, 8-Ac
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C₃₃H₄₅NO₁₀
CH$EXACT_MASS: 615.30435
CH$SMILES: C(C562)([H])(N7C)C(C(C([H])5C(C7)(CCC6OC)COC)OC)(C(C31[H])(OC(C)=O)C(C(OC)C(C(OC(=O)c(c4)cccc4)3)(O)CC12[H])O)[H]
CH$IUPAC: InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25+,26+,27-,28+,30+,31-,32+,33-/m1/s1
CH$LINK: CAS 6900-87-4
CH$LINK: NIKKAJI J55.076K
CH$LINK: PUBCHEM 126680608
CH$LINK: INCHIKEY FIDOCHXHMJHKRW-FRKYWMJVSA-N

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-2000
AC$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 1210.601 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-014i-0000009000-0e32cbb8986d48082003
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  616.3120 85631971 999
  617.3166 30104827 351
  618.3183 8155125 95
//