ACCESSION: MSBNK-RIKEN_NPDepo-NGA04515
RECORD_TITLE: Pseudojervine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-001i-0000009000-69f707771a8d2c25cfcb
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  178.6 2.74 2
  178.7 6.14 6
  178.8 10.81 10
  178.9 13.33 13
  179.0 10.96 10
  179.1 5.49 5
  631.2 0.44 0
  631.3 3.33 3
  631.4 10.61 10
  631.5 18.69 18
  631.6 20.43 20
  631.7 14.16 14
  631.8 10.68 10
  631.9 26.29 26
  632.0 62.58 62
  632.1 95.99 95
  632.2 99.56 99
  632.3 74.55 74
  632.4 46.85 46
  632.5 32.65 32
  632.6 24.69 24
  632.7 13.63 13
  632.8 3.56 3
//