ACCESSION: MSBNK-RIKEN_NPDepo-NGA00277
RECORD_TITLE: Puberanidine; 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: 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$SPLASH: splash10-0006-0000090000-1be614311c6095783cce
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  355.8 1.51 1
  355.9 2.7 2
  356.0 4.48 4
  356.1 6.29 6
  356.2 7.39 7
  356.3 7.42 7
  356.4 6.5 6
  356.5 4.86 4
  356.6 2.79 2
  387.9 2.37 2
  388.0 3.49 3
  388.1 4.49 4
  388.2 5.05 5
  388.3 5.07 5
  388.4 4.56 4
  388.5 3.53 3
  388.6 2.13 2
  405.8 1.86 1
  405.9 2.9 2
  406.0 4.54 4
  406.1 6.61 6
  406.2 8.52 8
  406.3 9.54 9
  406.4 9.02 9
  406.5 6.92 6
  406.6 3.96 3
  406.7 1.36 1
  542.3 0.61 0
  542.4 1.83 1
  542.5 4.37 4
  542.6 8.25 8
  542.7 13.36 13
  542.8 20.7 20
  542.9 32.7 32
  543.0 50.59 50
  543.1 71.49 71
  543.2 89.39 89
  543.3 99.47 99
  543.4 100.0 99
  543.5 90.09 89
  543.6 69.22 69
  543.7 41.19 41
  543.8 15.37 15
  543.9 0.86 0
//