ACCESSION: MSBNK-RIKEN_NPDepo-NGA01781
RECORD_TITLE: Heteratisine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0006-0009000000-2c4a600ba4dfaa35cc60
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  341.7 1.96 1
  341.8 3.33 3
  341.9 5.29 5
  342.0 7.47 7
  342.1 9.21 9
  342.2 10.0 9
  342.3 9.69 9
  342.4 8.25 8
  342.5 5.78 5
  342.6 2.9 2
  359.7 1.75 1
  359.8 2.91 2
  359.9 4.56 4
  360.0 6.68 6
  360.1 8.79 8
  360.2 10.09 10
  360.3 10.03 10
  360.4 8.62 8
  360.5 6.15 6
  360.6 3.26 3
  391.3 0.89 0
  391.4 2.28 2
  391.5 4.82 4
  391.6 9.25 9
  391.7 17.0 16
  391.8 29.52 29
  391.9 46.77 46
  392.0 66.27 66
  392.1 84.01 83
  392.2 96.22 96
  392.3 100.0 99
  392.4 92.81 92
  392.5 73.4 73
  392.6 45.47 45
  392.7 18.45 18
  392.8 1.61 1
//