ACCESSION: MSBNK-RIKEN_NPDepo-NGA02969
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@25.0; [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$SPLASH: splash10-0f8c-0009780000-20ed54ba482777d108fa
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  383.3 0.4 0
  383.4 1.34 1
  383.5 4.06 4
  383.6 9.14 9
  383.7 17.0 16
  383.8 28.34 28
  383.9 44.74 44
  384.0 65.92 65
  384.1 86.63 86
  384.2 99.22 99
  384.3 100.0 99
  384.4 89.92 89
  384.5 70.42 70
  384.6 43.96 43
  384.7 17.83 17
  384.8 1.31 1
  443.4 1.7 1
  443.5 3.62 3
  443.6 6.92 6
  443.7 13.08 13
  443.8 24.0 23
  443.9 39.42 39
  444.0 55.9 55
  444.1 69.32 69
  444.2 77.81 77
  444.3 81.29 81
  444.4 78.57 78
  444.5 67.0 66
  444.6 46.45 46
  444.7 22.78 22
  444.8 4.95 4
  444.9 0.0 0
  503.4 2.0 1
  503.5 4.18 4
  503.6 8.21 8
  503.7 14.86 14
  503.8 25.25 25
  503.9 39.93 39
  504.0 57.15 57
  504.1 73.02 72
  504.2 84.3 84
  504.3 89.91 89
  504.4 88.28 88
  504.5 75.83 75
  504.6 51.92 51
  504.7 24.15 24
  504.8 3.89 3
//