ACCESSION: MSBNK-RIKEN_NPDepo-NGA02970
RECORD_TITLE: 4-Methylaconitane-1,8,14,16-tetrol, (1alpha,14alpha,16beta)-form, O16-Me, N-Et, tri-Ac; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: SubCategory_DNP: : Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: 4-Methylaconitane-1,8,14,16-tetrol, (1alpha,14alpha,16beta)-form, O16-Me, N-Et, tri-Ac
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₈H₄₁NO₇
CH$EXACT_MASS: 503.6415
CH$SMILES: CCN1C[C@]2(C)CC[C@H](OC(C)=O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](OC(C)=O)(C5[C@H]6OC(C)=O)[C@@H](CC32)C14
CH$IUPAC: InChI=1S/C28H41NO7/c1-7-29-13-26(5)9-8-22(34-14(2)30)28-18-10-17-20(33-6)12-27(36-16(4)32,19(25(28)29)11-21(26)28)23(18)24(17)35-15(3)31/h17-25H,7-13H2,1-6H3/t17-,18?,19+,20+,21?,22+,23?,24+,25?,26+,27+,28-/m1/s1
CH$LINK: INCHIKEY BHOWLZWNBIHSFB-KTDFMYECSA-N
CH$LINK: PUBCHEM CID:135640842

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0000090000-c1b0063f76f83c78b98d
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  443.7 1.86 1
  443.8 3.08 3
  443.9 4.66 4
  444.0 6.39 6
  444.1 7.85 7
  444.2 8.62 8
  444.3 8.55 8
  444.4 7.61 7
  444.5 5.76 5
  444.6 3.26 3
  503.3 0.52 0
  503.4 1.84 1
  503.5 4.63 4
  503.6 9.29 9
  503.7 16.58 16
  503.8 27.83 27
  503.9 43.84 43
  504.0 63.14 63
  504.1 81.65 81
  504.2 94.81 94
  504.3 100.0 99
  504.4 96.03 95
  504.5 81.57 81
  504.6 57.18 57
  504.7 29.14 29
  504.8 7.33 7
  504.9 0.0 0
//