MassBank Record: CB000192



 Mesaconitine; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000192
RECORD_TITLE: Mesaconitine; LC-ESI-QQQ; MS; [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: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0000009000-38cbb2ca8ffab7118795 PK$NUM_PEAK: 65 PK$PEAK: m/z int. rel.int. 512.1000 223238.1719 22 512.2000 273019.5000 28 571.5000 393583.6563 41 571.6000 704976.1875 74 571.7000 742830.8750 78 571.8000 1718234.0000 182 571.9000 2192971.7500 233 572.0000 941956.0625 99 572.1000 762276.6250 80 572.2000 751646.2500 79 572.3000 627970.7500 66 572.4000 580263.7500 61 572.5000 353136.3438 36 572.6000 275612.2813 28 572.7000 315022.5000 32 572.8000 435068.0938 45 572.9000 360396.0938 37 573.0000 327986.4063 34 573.1000 425734.1563 44 573.2000 310614.7813 32 573.3000 324615.8125 33 573.4000 231535.0625 23 631.2000 513110.6563 53 631.3000 2700637.2500 287 631.4000 6271928.5000 669 631.5000 8493940.0000 907 631.6000 9273849.0000 990 631.7000 8794185.0000 939 631.8000 9317924.0000 995 631.9000 9171432.0000 979 632.0000 9266069.0000 989 632.1000 9350853.0000 999 632.2000 8776035.0000 937 632.3000 8880521.0000 948 632.4000 6380826.0000 681 632.5000 5689851.0000 607 632.6000 5949647.5000 635 632.7000 5732372.5000 612 632.8000 5898310.0000 629 632.9000 5959759.5000 636 633.0000 6255595.0000 667 633.1000 6032357.5000 644 633.2000 6311339.5000 673 633.3000 5556323.0000 593 633.4000 3928057.7500 419 633.5000 2750937.5000 293 633.6000 2573591.0000 274 633.7000 2462620.0000 262 633.8000 2349316.0000 250 633.9000 2542737.2500 270 634.0000 2546885.5000 271 634.1000 2797607.2500 298 634.2000 2687414.2500 286 634.3000 2010958.6250 214 634.4000 1260868.0000 133 634.5000 690716.0625 72 634.6000 638860.4375 67 634.7000 682419.0625 71 634.8000 611636.2500 64 634.9000 759943.1875 80 635.0000 752164.8125 79 635.1000 704976.1875 74 635.2000 571966.7500 60 635.3000 565744.1250 59 635.4000 279242.1563 28 //