ACCESSION: MSBNK-RIKEN_NPDepo-NGA02346
RECORD_TITLE: Mesaconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$NAME: Mesaconitine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₃H₄₅NO₁₁
CH$EXACT_MASS: 631.7267
CH$SMILES: COC[C@]12CN(C)[C@@H]3[C@@H]4[C@H](OC)C1[C@]3(C1C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)C1[C@H]3OC(=O)c1ccccc1)[C@@H](OC)C[C@H]2O
CH$IUPAC: InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18?,19-,20+,21?,22+,23+,24?,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1
CH$LINK: CAS 2752-64-9
CH$LINK: CHEMSPIDER 21159703
CH$LINK: INCHIKEY XUHJBXVYNBQQBD-FPFAUHQJSA-N
CH$LINK: PUBCHEM CID:44660542

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$SPLASH: splash10-001i-0000009000-f5b186144ab727767d91
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  631.3 0.5 0
  631.4 2.28 2
  631.5 5.71 5
  631.6 10.54 10
  631.7 16.86 16
  631.8 26.13 26
  631.9 40.19 40
  632.0 58.55 58
  632.1 77.42 77
  632.2 92.25 92
  632.3 100.0 99
  632.4 98.25 98
  632.5 84.45 84
  632.6 59.3 59
  632.7 30.23 30
  632.8 7.82 7
  632.9 0.0 0
//