ACCESSION: MSBNK-RIKEN_NPDepo-NGA01311
RECORD_TITLE: 6-Benzoylheteratisine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$NAME: 6-Benzoylheteratisine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₉H₃₇NO₆
CH$EXACT_MASS: 495.6213
CH$SMILES: CCN1C[C@]2(C)CC[C@H](OC)[C@]34C5C[C@@H]6CC[C@@](O)(C5C(=O)O6)[C@H](C13)[C@@H](OC(=O)c1ccccc1)C42
CH$IUPAC: InChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/t17-,18?,19-,20?,21-,22+,23?,24?,27-,28+,29-/m0/s1
CH$LINK: CAS 99759-48-5
CH$LINK: CHEMSPIDER 4589194
CH$LINK: INCHIKEY XVVZJDDPRFFKTQ-MFJRHRAESA-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$SPLASH: splash10-0002-0000900000-44f6381ef2172fdfadb8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  495.3 0.64 0
  495.4 1.84 1
  495.5 4.5 4
  495.6 8.68 8
  495.7 14.57 14
  495.8 23.52 23
  495.9 37.42 37
  496.0 56.19 56
  496.1 76.33 76
  496.2 92.49 92
  496.3 100.0 99
  496.4 95.43 95
  496.5 77.33 77
  496.6 49.41 49
  496.7 21.38 21
  496.8 2.98 2
//