MassBank Record: NGA02348



 Mesaconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02348
RECORD_TITLE: Mesaconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-001i-0000019000-124b023b5619690911f3 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 571.5 0.7 0 571.6 1.61 1 571.7 3.29 3 571.8 5.47 5 571.9 7.83 7 572.0 10.13 10 572.1 12.18 12 572.2 13.84 13 572.3 14.91 14 572.4 14.7 14 572.5 12.32 12 572.6 7.93 7 572.7 3.27 3 631.3 0.49 0 631.4 1.75 1 631.5 4.27 4 631.6 8.95 8 631.7 17.28 17 631.8 29.56 29 631.9 43.81 43 632.0 57.69 57 632.1 70.93 70 632.2 84.19 84 632.3 95.67 95 632.4 100.0 99 632.5 91.07 90 632.6 67.46 67 632.7 36.39 36 632.8 10.3 10 632.9 0.0 0 //