ACCESSION: MSBNK-RIKEN_NPDepo-CB000185
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$SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N)CC[C@@H](OC)[C@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@](O)(C13)[C@@H](OC)C24
CH$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-RCGFYQRGSA-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$SPLASH: splash10-000i-0000090000-2e23e6d2daefedae419e
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  100.4000 745871.3750 83
  100.5000 1317525.8750 147
  100.6000 2022667.2500 227
  100.7000 1436057.0000 160
  100.8000 1421578.6250 159
  100.9000 1123102.8750 125
  101.0000 1254680.3750 140
  101.1000 1020959.1875 114
  101.2000 765122.8750 85
  101.3000 526628.6250 58
  101.4000 402846.9063 44
  101.5000 231971.1250 25
  135.1000 196491.3125 21
  523.1000 201264.3594 21
  555.0000 217651.9063 23
  584.6000 220197.5469 23
  584.7000 411915.8125 45
  584.8000 635454.5625 70
  584.9000 501331.2188 55
  585.0000 586291.8125 65
  585.1000 550653.0000 61
  585.2000 523128.3750 57
  585.3000 454555.2188 50
  585.4000 392505.2813 43
  585.5000 213037.9375 23
  585.8000 263473.4063 28
  586.2000 205082.8438 22
  586.3000 288929.7188 31
  586.4000 1100987.7500 123
  586.5000 2856362.7500 321
  586.6000 5764275.0000 649
  586.7000 8235929.5000 927
  586.8000 8834950.0000 995
  586.9000 8658504.0000 975
  587.0000 8757150.0000 986
  587.1000 8867565.0000 999
  587.2000 8768922.0000 987
  587.3000 8702578.0000 980
  587.4000 7599680.5000 856
  587.5000 5314493.0000 598
  587.6000 3621008.5000 407
  587.7000 4584691.0000 516
  587.8000 5069634.5000 570
  587.9000 4846254.5000 545
  588.0000 5417909.5000 609
  588.1000 5425546.5000 610
  588.2000 5513212.0000 620
  588.3000 5303038.5000 597
  588.4000 4827163.0000 543
  588.5000 2708397.7500 304
  588.6000 1223337.5000 136
  588.7000 1629048.1250 182
  588.8000 2189088.2500 245
  588.9000 2205157.5000 247
  589.0000 2179064.7500 244
  589.1000 2283595.0000 256
  589.2000 2221067.5000 249
  589.3000 1991642.3750 223
  589.4000 1621411.5000 181
  589.5000 851197.2500 94
  589.6000 362753.1875 39
  589.7000 355116.3125 39
  589.8000 431644.5000 47
  589.9000 347002.0938 38
  590.0000 487171.1563 53
  590.1000 473806.5625 52
  590.2000 452964.1250 50
  590.3000 487489.4063 53
  590.4000 361003.0625 39
  590.5000 209537.7031 22
//