ACCESSION: MSBNK-RIKEN_NPDepo-NGA02306
RECORD_TITLE: Pseudojervine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$NAME: Pseudojervine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₃H₄₉NO₈
CH$EXACT_MASS: 587.7604
CH$SMILES: CC1=C2C(=O)[C@H]3C(CC=C4CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC43C)[C@@H]2CC[C@]12O[C@@H]1CC(C)CN[C@H]1[C@H]2C
CH$IUPAC: InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15?,17-,19?,20+,21?,22-,23-,25-,26+,27-,29+,30-,31-,32?,33+/m1/s1
CH$LINK: CAS 36069-05-3
CH$LINK: CHEMSPIDER 16735984
CH$LINK: INCHIKEY HYDDDNUKNMMWBD-YKFLPMENSA-N
CH$LINK: PUBCHEM CID:44661863

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$SPLASH: splash10-000i-0000090000-2c24f0fca14dbe539052
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  587.4 0.65 0
  587.5 2.22 2
  587.6 5.66 5
  587.7 11.71 11
  587.8 21.05 21
  587.9 34.08 34
  588.0 50.54 50
  588.1 68.79 68
  588.2 85.62 85
  588.3 97.12 97
  588.4 100.0 99
  588.5 92.16 92
  588.6 73.22 73
  588.7 46.71 46
  588.8 20.69 20
  588.9 3.38 3
//