ACCESSION: MSBNK-RIKEN_NPDepo-NGA02457
RECORD_TITLE: Veratroylzygadenine; 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: SubCategory_DNP: Steroidal alkaloids, Veratrum alkaloids

CH$NAME: Veratroylzygadenine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₆H₅₁NO₁₀
CH$EXACT_MASS: 657.8086
CH$SMILES: COc1ccc(C(=O)OC2CCC3(C)C4CCC5[C@]6(O)[C@@H](O)C(O)[C@H]7C(CN8CC(C)CC[C@H]8[C@@]7(C)O)[C@@H]6C[C@@]53O[C@]24O)cc1OC
CH$IUPAC: InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3/t18?,20?,21-,24?,25?,26-,27?,28+,29?,30-,32?,33+,34+,35-,36-/m0/s1
CH$LINK: CAS 31329-58-5
CH$LINK: CHEMSPIDER 32904
CH$LINK: INCHIKEY LQZYJVWXEFXUJG-ALBSXIIMSA-N

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$SPLASH: splash10-0a4i-0000009000-c2f6a281630bb66e8320
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  639.6 1.56 1
  639.7 2.85 2
  639.8 4.78 4
  639.9 7.49 7
  640.0 10.98 10
  640.1 14.8 14
  640.2 18.0 17
  640.3 19.89 19
  640.4 20.38 20
  640.5 19.2 19
  640.6 15.63 15
  640.7 9.8 9
  640.8 3.78 3
  657.3 0.62 0
  657.4 1.83 1
  657.5 4.18 4
  657.6 8.14 8
  657.7 14.67 14
  657.8 24.94 24
  657.9 39.29 39
  658.0 56.24 56
  658.1 73.07 72
  658.2 87.35 87
  658.3 97.24 97
  658.4 100.0 99
  658.5 91.56 91
  658.6 70.17 70
  658.7 41.12 41
  658.8 15.21 15
  658.9 0.79 0
//