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MassBank Record: TY000042

Benzoylmesaconine; LC-ESI-ITTOF; MS; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TY000042
RECORD_TITLE: Benzoylmesaconine; 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$NAME: Benzoylmesaconine
CH$NAME: Aconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 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: 14-O-Benzoylmesaconine
CH$NAME: 8-Deacetylmesaconitine
CH$NAME: Mesaconine 14-benzoate
CH$NAME: O8-Deacetylmesaconitine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C31H43NO10
CH$EXACT_MASS: 589.28870
CH$SMILES: COC(C61[H])C([H])(C75COC)C(C6([H])N(C7)C)(C(OC)CC5O)C(C2)(C([H])(C(OC(c(c4)cccc4)=O)3)C1(O)C(O)C(OC)C23O)[H]
CH$IUPAC: InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31-/m1/s1
CH$LINK: CAS 63238-67-5
CH$LINK: NIKKAJI J506.419H
CH$LINK: PUBCHEM 24883622
CH$LINK: INCHIKEY PULWZCUZNRVAHT-ALJFZQNLSA-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 861.301 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-0006-0000090000-40bb51f81563a088fb38
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  590.2968 150667563 999
  591.2991 51890444 344
  592.3011 12399807 82
//

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