ACCESSION: MSBNK-RIKEN_NPDepo-CB000163
RECORD_TITLE: Verticinone; 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: Steroidal alkaloids, Veratrum alkaloids

CH$NAME: Verticinone
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₇H₄₅NO₄
CH$EXACT_MASS: 447.664
CH$SMILES: CC1CCC2N(C1)CC1C3CC4C(CC(=O)C5CC(O)CCC54C)C3CCC1[C@]2(C)O.O
CH$IUPAC: InChI=1S/C27H43NO3.H2O/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2;/h15-23,25,29,31H,4-14H2,1-3H3;1H2/t15?,16?,17?,18?,19?,20?,21?,22?,23?,25?,26?,27-;/m0./s1
CH$LINK: CAS 18059-10-4
CH$LINK: CHEMSPIDER 146697
CH$LINK: INCHIKEY RBVQXLKYWVYWQU-RQQIEUDCSA-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$SPLASH: splash10-003r-0000900000-6f1c04c2634f74d4c7e8
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  100.5000 205848.0625 42
  100.6000 677048.3125 143
  141.9000 141510.1094 29
  142.0000 107674.3438 21
  142.1000 139009.9219 28
  142.2000 135342.9844 27
  142.3000 110341.1953 22
  142.4000 124342.2109 25
  411.6000 168345.3438 34
  411.7000 261018.6250 54
  411.8000 281020.0313 58
  411.9000 368859.6563 77
  412.0000 289687.3125 60
  412.1000 302188.2500 63
  412.2000 310188.7500 65
  412.3000 278853.2188 58
  412.4000 297354.5313 62
  412.5000 216348.7500 45
  412.6000 141843.4531 29
  412.7000 137176.4531 28
  412.8000 110841.2422 22
  412.9000 113674.7891 23
  429.4000 123842.1641 25
  429.5000 768221.5625 162
  429.6000 2492177.7500 530
  429.7000 3691929.7500 786
  429.8000 3991784.5000 850
  429.9000 4113626.5000 876
  430.0000 4688002.0000 999
  430.1000 4290973.0000 914
  430.2000 3902111.2500 831
  430.3000 3762435.0000 801
  430.4000 3490916.0000 743
  430.5000 3154224.7500 671
  430.6000 1790961.0000 381
  430.7000 1712955.5000 364
  430.8000 1684786.8750 358
  430.9000 1725789.6250 367
  431.0000 1538443.1250 327
  431.1000 1619948.6250 344
  431.2000 1699954.6250 361
  431.3000 1473771.7500 313
  431.4000 1426268.3750 303
  431.5000 1173417.1250 249
  431.6000 614377.1875 130
  431.7000 443031.5938 93
  431.8000 390027.8750 82
  431.9000 383360.6563 80
  432.0000 253518.0625 53
  432.1000 293187.6250 61
  432.2000 269519.2500 56
  432.3000 259851.8750 54
  432.4000 236183.5313 49
  432.5000 192347.0469 40
//