ACCESSION: MSBNK-Univ_Toyama-TY000104
RECORD_TITLE: Benzoylmesaconine; LC-ESI-ITTOF; MS; [M+CH3COOH-H]-
DATE: 2016.01.19 (Created 2010.06.24, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Benzoylmesaconine
CH$NAME: (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)- 1,6,16-Trimethoxy-4-(methoxymethyl)-20-methyl-aconitane-3,8,13,14,15-pentol 14-benzoate
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: INCHIKEY PULWZCUZNRVAHT-ALJFZQNLSA-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$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$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 14.564117 min

MS$FOCUSED_ION: BASE_PEAK 648.292900

PK$SPLASH: splash10-0002-0000009100-6fc301cc46ddfdff4528
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  331.248100 202370.000000 4
  588.287500 1129112.000000 20
  589.290100 353479.000000 6
  606.300200 4157901.000000 75
  607.294400 1972676.000000 36
  608.313100 359916.000000 7
  624.248400 408748.000000 7
  625.281200 193416.000000 3
  632.293300 310125.000000 6
  634.276300 1529829.000000 28
  635.293100 569858.000000 10
  648.292900 55307915.000000 999
  648.757900 1147500.000000 21
  649.100600 811752.000000 15
  649.296400 20108221.000000 363
  649.541300 403269.000000 7
  649.761800 518170.000000 9
  650.300800 4657542.000000 84
  651.281300 7890651.000000 143
  651.747400 297288.000000 5
  652.287200 2684298.000000 48
  653.269300 505457.000000 9
  690.301700 202370.000000 4
  702.270000 15033596.000000 272
  702.804800 256771.000000 5
  703.263500 6114370.000000 110
  704.283200 1194436.000000 22
  1177.578200 542959.000000 10
  1178.600600 353479.000000 6
//