ACCESSION: MSBNK-RIKEN_NPDepo-CB000197
RECORD_TITLE: Songorine; 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$NAME: Songorine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₂H₃₁NO₃
CH$EXACT_MASS: 357.4973
CH$SMILES: C=C1[C@H]2C[C@]3(C4C[C@@H]5[C@@]6(C)CC[C@H](O)[C@@]5(C4N(CC)C6)[C@@H]3CC2=O)[C@@H]1O
CH$IUPAC: InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13?,15-,16-,17+,18?,19-,20+,21-,22+/m1/s1
CH$LINK: CAS 509-24-0
CH$LINK: CHEMSPIDER 16736029
CH$LINK: INCHIKEY CBOSLVQFGANWTL-NQZGNCTHSA-N

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$SPLASH: splash10-0a4i-0009000000-a6f7137e23896d10dd06
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  220.6000 107867.8750 23
  220.7000 120438.6484 26
  220.9000 106437.6563 23
  339.5000 445397.3750 100
  339.6000 430568.2813 97
  339.7000 463839.5313 104
  339.8000 512316.1250 115
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  340.0000 494551.3125 111
  340.1000 490486.6250 110
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  340.3000 506971.6563 114
  340.4000 556803.0625 125
  340.5000 303505.5000 68
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  341.3000 141139.1094 31
  341.4000 103502.0000 22
  341.5000 119159.0156 26
  357.4000 127138.0859 27
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  357.6000 2793726.2500 635
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//