ACCESSION: MSBNK-RIKEN_NPDepo-NGA02230
RECORD_TITLE: Aconifine; 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: Origin: Plant
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: Aconifine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₄H₄₇NO₁₂
CH$EXACT_MASS: 661.7532
CH$SMILES: CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@]1(O)C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)C1[C@H]2OC(=O)c1ccccc1
CH$IUPAC: InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21+,22+,23?,24?,25-,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1
CH$LINK: CAS 41849-35-8
CH$LINK: CHEMSPIDER 390310 2302257
CH$LINK: INCHIKEY GMSKTJVHWUUOMY-GHBKSVICSA-N
CH$LINK: PUBCHEM CID:44661613

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$SPLASH: splash10-03di-0000009000-8f1485b2addefdda8392
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  661.3 0.63 0
  661.4 1.84 1
  661.5 4.52 4
  661.6 9.15 9
  661.7 16.46 16
  661.8 27.67 27
  661.9 43.23 43
  662.0 61.27 61
  662.1 78.33 78
  662.2 91.58 91
  662.3 99.49 99
  662.4 100.0 99
  662.5 89.56 89
  662.6 66.77 66
  662.7 37.31 37
  662.8 12.13 12
  662.9 0.0 0
//