ACCESSION: MSBNK-RIKEN_NPDepo-CB000175
RECORD_TITLE: Subcusine; 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$NAME: Subcusine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₄H₃₉NO₆
CH$EXACT_MASS: 437.5815
CH$SMILES: CCN1C[C@]2(COC)CC[C@H](O)[C@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6O)[C@H](C13)[C@@H](OC)C24
CH$IUPAC: InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13?,14+,15+,16?,17+,18+,19-,20?,21?,22+,23-,24+/m1/s1
CH$LINK: CHEMSPIDER 10179302
CH$LINK: INCHIKEY XRARAKHBJHWUHW-SHXAGNJSSA-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$SPLASH: splash10-000i-0000900000-7c0d6dd454a33e077825
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  118.6000 218848.9688 21
  387.7000 311022.1875 30
  387.8000 379110.3438 37
  387.9000 361484.1250 35
  388.0000 366776.1563 36
  388.1000 363150.8750 36
  388.2000 485284.6250 48
  388.3000 280061.6250 27
  388.4000 291354.1875 28
  419.6000 445240.0938 44
  419.7000 656755.1875 66
  419.8000 866895.2500 87
  419.9000 781722.5000 78
  420.0000 934316.6250 94
  420.1000 793890.0000 80
  420.2000 790806.4375 79
  420.3000 726635.1875 73
  420.4000 628044.8125 63
  420.5000 573874.2500 57
  420.6000 293145.9375 28
  420.7000 275394.6250 27
  420.8000 289520.6563 28
  420.9000 236516.8438 23
  421.0000 249601.1250 24
  421.1000 319064.4063 31
  421.2000 255809.9375 25
  421.3000 231849.8750 22
  437.4000 663755.6875 66
  437.5000 4120918.2500 419
  437.6000 7843559.5000 799
  437.7000 9055605.0000 923
  437.8000 9546347.0000 973
  437.9000 9687483.0000 988
  438.0000 9793991.0000 999
  438.1000 9615687.0000 980
  438.2000 9454634.0000 964
  438.3000 9368378.0000 955
  438.4000 8776917.0000 895
  438.5000 7042335.5000 718
  438.6000 4869223.0000 496
  438.7000 4969479.0000 506
  438.8000 5119990.0000 521
  438.9000 5034776.0000 513
  439.0000 5226998.0000 532
  439.1000 5351340.0000 545
  439.2000 5113531.5000 521
  439.3000 4984689.5000 507
  439.4000 4648582.0000 473
  439.5000 3668011.7500 373
  439.6000 2142944.5000 217
  439.7000 1828338.6250 185
  439.8000 1712247.1250 173
  439.9000 1764959.6250 179
  440.0000 1619157.1250 164
  440.1000 1720081.0000 174
  440.2000 1660701.8750 168
  440.3000 1539859.7500 156
  440.4000 1479980.6250 150
  440.5000 1041657.7500 105
  440.6000 525329.1250 52
  440.7000 365234.3438 36
  440.8000 340732.6563 33
  440.9000 283561.8750 27
  441.0000 285478.6875 28
  441.1000 271227.6875 26
  441.2000 244267.4375 23
  441.3000 245434.1875 24
  441.4000 232849.9375 22
//