ACCESSION: MSBNK-RIKEN_NPDepo-NGA04516
RECORD_TITLE: Pseudojervine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-
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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-001i-0000009000-92a43e6914eec7ae5c5c
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  631.1 0.85 0
  631.2 1.9 1
  631.3 3.12 3
  631.4 3.95 3
  631.5 3.93 3
  631.6 5.23 5
  631.7 12.51 12
  631.8 27.19 27
  631.9 43.32 43
  632.0 54.0 53
  632.1 60.87 60
  632.2 71.83 71
  632.3 88.29 88
  632.4 100.0 99
  632.5 94.45 94
  632.6 69.57 69
  632.7 36.26 36
  632.8 9.71 9
  632.9 0.0 0
//