ACCESSION: MSBNK-Univ_Toyama-TY000049
RECORD_TITLE: Mesaconitine; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2008.10.10, modified 2011.05.06)
AUTHORS: Ken Tanaka
LICENSE: CC BY-SA

CH$NAME: Mesaconitine
CH$NAME: N-Desethyl-N-methyaconitine
CH$NAME: Japaconitine A
CH$NAME: Japaconitine B
CH$NAME: 4-Methylaconitane-1,3,6,8,13,14,15,16,18-nonol, O1,O6,O16,O18-Tetra-Me, N-Me, 14-benzoyl, 8-Ac
CH$NAME: Aconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-
CH$NAME: 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14,15-pentol deriv.
CH$NAME: NSC 77210
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C₃₃H₄₅NO₁₁
CH$EXACT_MASS: 631.29926
CH$SMILES: O(C)C(C26[H])C(C(COC)17)([H])C(C6([H])N(C)C7)(C(C3)([H])C([H])(C4OC(=O)c(c5)cccc5)C2(C(C(C34O)OC)O)OC(C)=O)C(CC(O)1)OC
CH$IUPAC: InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25+,26+,27-,28+,30+,31-,32+,33-/m1/s1
CH$LINK: CAS 2752-64-9
CH$LINK: NIKKAJI J66.879F
CH$LINK: PUBCHEM 441747
CH$LINK: INCHIKEY XUHJBXVYNBQQBD-DIMAMZENSA-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 1135.301 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-001i-0000009000-fb120f8914f8ead318fa
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  632.3071 226875324 999
  633.3092 90075488 397
  634.3112 21398275 94
//