ACCESSION: MSBNK-RIKEN_NPDepo-NGA01784
RECORD_TITLE: Heteratisine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$NAME: Heteratisine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₂H₃₃NO₅
CH$EXACT_MASS: 391.512
CH$SMILES: CCN1C[C@]2(C)CC[C@H](OC)[C@@]34C5C[C@@H]6CC[C@@](O)(C5C(=O)O6)C([C@@H](O)C32)[C@@H]14
CH$IUPAC: InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12?,13-,14?,15?,16+,17?,18+,20-,21+,22-/m0/s1
CH$LINK: CAS 3328-84-5
CH$LINK: CHEMSPIDER 381771 390337 10207528 66211 10145867
CH$LINK: INCHIKEY YPSAOPXJHSESSR-MMOBYWJYSA-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$SPLASH: splash10-0006-0009000000-17776e4be752ff457462
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  391.3 0.47 0
  391.4 1.65 1
  391.5 4.27 4
  391.6 8.75 8
  391.7 15.81 15
  391.8 26.92 26
  391.9 43.38 43
  392.0 64.01 63
  392.1 84.02 83
  392.2 97.35 97
  392.3 100.0 99
  392.4 90.59 90
  392.5 69.77 69
  392.6 42.01 41
  392.7 16.29 16
  392.8 1.49 1
//