ACCESSION: MSBNK-RIKEN_NPDepo-CB000192
RECORD_TITLE: Mesaconitine; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$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
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  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
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  635.4000 279242.1563 28
//