ACCESSION: MSBNK-RIKEN_NPDepo-CB000184
RECORD_TITLE: Anthranoyllycoctonine; 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$NAME: Anthranoyllycoctonine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₂H₄₆N₂O₈
CH$EXACT_MASS: 586.732
CH$SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)C34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)C(O)([C@@H](OC)C32)[C@@H]14
CH$IUPAC: InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19?,21+,22+,23?,24+,25?,26+,28+,29+,30-,31?,32?/m1/s1
CH$LINK: CAS 22413-78-1
CH$LINK: CHEMSPIDER 390313
CH$LINK: INCHIKEY NNDHDYDFEDRMGH-MQKBBZEOSA-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$SPLASH: splash10-000i-0000090000-3afda3adb7d849ab0b55
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  101.1000 246557.6094 26
  101.2000 206514.7813 22
  101.3000 195733.9844 21
  101.4000 197414.1250 21
  584.7000 196924.0469 21
  584.8000 235006.7656 25
  584.9000 248727.7188 26
  585.0000 252017.9531 27
  585.1000 225906.0938 24
  585.2000 240887.2188 26
  585.4000 204204.5938 21
  586.3000 351355.0313 38
  586.4000 1962029.8750 219
  586.5000 4201560.0000 471
  586.6000 6721180.5000 755
  586.7000 8076966.5000 907
  586.8000 8426642.0000 947
  586.9000 8665429.0000 974
  587.0000 8780446.0000 987
  587.1000 8886714.0000 999
  587.2000 8748873.0000 983
  587.3000 8461923.0000 951
  587.4000 8096008.5000 910
  587.5000 5129616.5000 576
  587.6000 3917549.7500 439
  587.7000 4566217.0000 512
  587.8000 5359582.0000 602
  587.9000 5199831.5000 584
  588.0000 5436448.0000 610
  588.1000 5360773.0000 602
  588.2000 5364343.0000 602
  588.3000 5018448.0000 563
  588.4000 4480039.0000 503
  588.5000 2275022.2500 255
  588.6000 1437272.5000 160
  588.7000 1831750.6250 205
  588.8000 1882784.3750 210
  588.9000 2084748.8750 233
  589.0000 2290003.5000 256
  589.1000 2674890.7500 299
  589.2000 2144323.0000 240
  589.3000 1846801.8750 206
  589.4000 1597444.1250 178
  589.5000 831029.3125 92
  589.6000 338614.1563 37
  589.7000 384537.4063 42
  589.8000 451882.2188 49
  589.9000 456712.5625 50
  590.0000 444391.7500 49
  590.1000 407359.0313 44
  590.2000 466793.2500 51
  590.3000 403648.8125 44
  590.4000 376766.9375 41
//