ACCESSION: MSBNK-RIKEN_NPDepo-NGA00280
RECORD_TITLE: Puberanidine; 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: Formula(Parent): C30H42N2O7
COMMENT: Bottle Name:Puberanidine
COMMENT: PRIME Parent Name:Puberanidine
COMMENT: PRIME in-house No.:V0310
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: N-Deacetyllappaconitine
CH$NAME: 4-Anthraniloyllappaconine
CH$NAME: (1S,2S,3S,4S,6S,8S,9S,13S,16S,17S,5R)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo(7.7.2.1(2,5).0(1,10).0(3,8).0(13,17))nonadec-13-yl 2-aminobenzoate
CH$NAME: Puberanidine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₀H₄₂N₂O₇
CH$EXACT_MASS: 542.6784
CH$SMILES: CCN1C[C@]2(OC(=O)c3ccccc3N)CC[C@H](OC)[C@]34C1[C@H](CC23)[C@@]1(O)C[C@H](OC)[C@H]2CC4[C@]1(O)[C@H]2OC
CH$IUPAC: InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18+,20+,21?,22?,23+,24?,25+,27-,28+,29+,30+/m1/s1
CH$LINK: CAS 11033-64-0
CH$LINK: CHEMSPIDER 140130
CH$LINK: INCHIKEY VSUODASNSRJNCP-WUOZJDCCSA-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$SPLASH: splash10-0006-0000090000-2ca33f05f26ff627917a
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  542.3 0.83 0
  542.4 2.16 2
  542.5 4.25 4
  542.6 7.13 7
  542.7 11.8 11
  542.8 20.91 20
  542.9 36.8 36
  543.0 57.96 57
  543.1 78.57 78
  543.2 93.06 92
  543.3 100.0 99
  543.4 99.73 99
  543.5 89.99 89
  543.6 68.3 68
  543.7 39.0 38
  543.8 13.08 13
  543.9 0.02 0
//