MassBank Record: NGA00341



 Isotalatizidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00341
RECORD_TITLE: Isotalatizidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C23H37NO5
COMMENT: Bottle Name:Isotalatizidine
COMMENT: PRIME Parent Name:Isotalatizidine
COMMENT: PRIME in-house No.:V0317
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: (1S,4S,5S,6S,8S,9S,10S,13S,16S)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.1(2,5).0(1,10).0(3,8).0(13,17))nonadecane-4,8,16-triol CH$NAME: Isotalatizidine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C23H37NO5 CH$EXACT_MASS: 407.5550400000001 CH$SMILES: CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6O)[C@@H](CC23)C14 CH$IUPAC: InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13?,14+,15+,16?,17+,18?,19+,20?,21+,22+,23-/m1/s1 CH$LINK: CAS 7633-68-3 CH$LINK: PUBCHEM CID:2341145 CH$LINK: INCHIKEY RBSZCNOWHDHRFZ-SZLAVOCHSA-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: splash10-0a4i-0002900000-ef60f169f8cd22881086 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 389.6 2.16 2 389.7 3.51 3 389.8 5.96 5 389.9 10.47 10 390.0 17.0 16 390.1 23.88 23 390.2 28.68 28 390.3 29.82 29 390.4 27.13 27 390.5 21.22 21 390.6 13.36 13 390.7 5.79 5 390.8 0.81 0 407.3 1.05 1 407.4 2.41 2 407.5 4.54 4 407.6 7.41 7 407.7 11.69 11 407.8 19.62 19 407.9 33.69 33 408.0 53.62 53 408.1 75.08 75 408.2 92.03 91 408.3 100.0 99 408.4 96.43 96 408.5 80.17 80 408.6 53.74 53 408.7 25.43 25 408.8 5.17 5 408.9 0.0 0 //