MassBank Record: NGA02345



 Mesaconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02345
RECORD_TITLE: Mesaconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: PUBCHEM CID:21159703 CH$LINK: INCHIKEY XUHJBXVYNBQQBD-FPFAUHQJSA-N
AC$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$SPLASH: splash10-001i-0000009000-f2b052e3a413ba4d3cd3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 631.3 0.39 0 631.4 1.81 1 631.5 4.76 4 631.6 9.87 9 631.7 17.85 17 631.8 29.41 29 631.9 44.68 44 632.0 62.36 62 632.1 79.58 79 632.2 92.99 92 632.3 100.0 99 632.4 98.46 98 632.5 86.06 85 632.6 62.78 62 632.7 34.4 34 632.8 10.78 10 632.9 0.0 0 //