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MassBank Record: NGA00795

Hetisine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NGA00795
RECORD_TITLE: Hetisine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C20H27NO3
COMMENT: Bottle Name:Hetisine hydrochloride
COMMENT: PRIME Parent Name:Hetisine
COMMENT: PRIME in-house No.:V0348
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: Delatine
CH$NAME: Hetisan-2,11,13-triol
CH$NAME: (1S,3S,16S,19S,5R,10R,11R,14R)-5-methyl-12-methylene-7-azaheptacyclo(9.6.2.0(1,8).0(5,17).0(7,16).0(9,14).0(14,18))nonadecane-3,10,19-triol
CH$NAME: Hetisine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C20H27NO3
CH$EXACT_MASS: 329.4431
CH$SMILES: C=C1C[C@]23CC4C5C67C[C@@H](O)C[C@@]5(C)CN4[C@@H]6C2[C@H](O)[C@H]1[C@@H](O)C73
CH$IUPAC: InChI=1S/C20H27NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h9-17,22-24H,1,3-7H2,2H3/t9-,10?,11-,12?,13+,14+,15?,16?,17+,18-,19-,20?/m0/s1
CH$LINK: CAS 10089-23-3
CH$LINK: CHEMSPIDER 381773 390338
CH$LINK: INCHIKEY PIWJSAMCEMZIDO-BUYRRCERSA-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$SPLASH: splash10-001i-0009000000-e6c94c508bd71930b331
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  329.4 1.78 1
  329.5 3.84 3
  329.6 7.48 7
  329.7 14.69 14
  329.8 28.07 28
  329.9 47.87 47
  330.0 70.12 70
  330.1 88.66 88
  330.2 99.2 99
  330.3 100.0 99
  330.4 89.43 89
  330.5 66.78 66
  330.6 37.14 37
  330.7 11.48 11
  330.8 0.08 0
//

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