ACCESSION: MSBNK-RIKEN_NPDepo-CB000189
RECORD_TITLE: Aconine; LC-ESI-QQQ; MS; [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$NAME: Aconine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₅H₄₁NO₉
CH$EXACT_MASS: 499.6068
CH$SMILES: CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C1C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]4(O)C1[C@H]3O)[C@@H](OC)C[C@H]2O
CH$IUPAC: InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11?,12-,13+,14?,15+,16+,17?,18-,19-,20+,21+,22+,23-,24+,25-/m1/s1
CH$LINK: CAS 509-20-6
CH$LINK: CHEMSPIDER 10202348
CH$LINK: INCHIKEY SQMGCPHFHQGPIF-MSRBPFTCSA-N
CH$LINK: PUBCHEM CID:44656223

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udj-0000390000-fccc6282d7ba9a72df68
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  449.6000 209414.9688 21
  449.7000 248267.7188 25
  449.8000 249167.8281 25
  449.9000 291570.8438 30
  450.0000 302721.5625 31
  450.1000 272169.4063 28
  450.2000 249667.8281 25
  450.3000 251067.9219 26
  450.4000 237916.9531 24
  483.7000 238767.0781 24
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  484.0000 362775.9063 38
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  499.8000 9033696.0000 973
  499.9000 8962641.0000 965
  500.0000 9274063.0000 999
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//