ACCESSION: MSBNK-RIKEN_NPDepo-NGA00569
RECORD_TITLE: Speciosine; 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): C28H31NO6
COMMENT: Bottle Name:Speciosine
COMMENT: PRIME Parent Name:Speciosine
COMMENT: PRIME in-house No.:V0329
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Dibenzocycloheptylamine alkaloids, Colchicine alkaloids

CH$NAME: Speciozine
CH$NAME: Speciosin
CH$NAME: Speciozin
CH$NAME: (7S)-7-(((2-hydroxyphenyl)methyl)methylamino)-1,2,3,10-tetramethoxy-5,6,7-trihydrobenzo(a)heptalen-9-one
CH$NAME: Speciosine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₈H₃₁NO₆
CH$EXACT_MASS: 477.5624
CH$SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)Cc1ccccc1O)CC2
CH$IUPAC: InChI=1S/C28H31NO6/c1-29(16-18-8-6-7-9-22(18)30)21-12-10-17-14-25(33-3)27(34-4)28(35-5)26(17)19-11-13-24(32-2)23(31)15-20(19)21/h6-9,11,13-15,21,30H,10,12,16H2,1-5H3/t21-/m0/s1
CH$LINK: CAS 16892-03-8
CH$LINK: CHEMSPIDER 26164 292500
CH$LINK: INCHIKEY SOFSXTKPGSIDCI-NRFANRHFSA-N
CH$LINK: COMPTOX DTXSID60937565
CH$LINK: PUBCHEM CID:330188

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$SPLASH: splash10-00di-0009000000-fffa229d376535b9e4c4
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  71.7 2.34 2
  71.8 3.63 3
  71.9 4.87 4
  72.0 5.64 5
  72.1 5.8 5
  72.2 5.38 5
  72.3 4.39 4
  72.4 2.87 2
  308.7 2.64 2
  308.8 3.93 3
  308.9 5.76 5
  309.0 7.69 7
  309.1 9.0 8
  309.2 9.24 9
  309.3 8.45 8
  309.7 6.27 6
  309.8 10.35 10
  309.9 16.3 16
  310.0 22.1 22
  310.1 25.62 25
  310.2 25.76 25
  310.3 22.49 22
  310.4 16.57 16
  310.5 9.58 9
  310.6 3.8 3
  311.8 3.29 3
  311.9 5.31 5
  312.0 7.41 7
  312.1 8.99 8
  312.2 9.57 9
  312.3 8.91 8
  312.4 7.08 7
  312.5 4.6 4
  314.7 2.14 2
  314.8 4.04 4
  314.9 6.51 6
  315.0 8.65 8
  315.1 9.71 9
  315.2 9.57 9
  315.3 8.4 8
  315.4 6.29 6
  315.5 3.57 3
  325.7 2.63 2
  325.8 4.14 4
  325.9 6.09 6
  326.0 7.91 7
  326.1 9.11 9
  326.2 9.39 9
  326.3 8.5 8
  326.4 6.41 6
  326.5 3.62 3
  339.6 2.97 2
  339.7 4.92 4
  339.8 9.01 9
  339.9 14.74 14
  340.0 20.34 20
  340.1 24.03 24
  340.2 24.99 24
  340.3 23.03 23
  340.4 18.25 18
  340.5 11.68 11
  340.8 4.66 4
  340.9 8.7 8
  341.0 12.82 12
  341.1 15.25 15
  341.2 15.51 15
  341.3 13.78 13
  341.4 10.38 10
  341.5 6.12 6
  341.6 2.44 2
  371.3 1.8 1
  371.4 3.78 3
  371.5 6.31 6
  371.6 10.07 10
  371.7 17.83 17
  371.8 32.67 32
  371.9 54.05 53
  372.0 76.48 76
  372.1 93.13 93
  372.2 100.0 99
  372.3 95.85 95
  372.4 80.16 80
  372.5 54.81 54
  372.6 26.99 26
  372.7 6.31 6
  372.8 0.0 0
//