ACCESSION: MSBNK-RIKEN_NPDepo-NGA00904
RECORD_TITLE: Pseudojervine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SMILES: CC1=C2C(=O)[C@H]3C(CC=C4CC(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC43C)[C@@H]2CC[C@]12OC1C[C@H](C)CN[C@H]1[C@H]2C
CH$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-/m0/s1
CH$LINK: CAS 36069-05-3
CH$LINK: CHEMSPIDER 16735984
CH$LINK: INCHIKEY HYDDDNUKNMMWBD-UVZBOLNGSA-N
CH$LINK: PUBCHEM CID:44661513

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$SPLASH: splash10-000i-0000090000-a5bebff01c945a0bfde2
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  587.3 0.5 0
  587.4 1.59 1
  587.5 3.88 3
  587.6 7.53 7
  587.7 13.07 13
  587.8 21.92 21
  587.9 35.6 35
  588.0 53.61 53
  588.1 72.75 72
  588.2 88.83 88
  588.3 98.62 98
  588.4 100.0 99
  588.5 91.23 91
  588.6 71.72 71
  588.7 44.9 44
  588.8 19.01 18
  588.9 2.32 2
//