ACCESSION: MSBNK-RIKEN_NPDepo-NGA01144
RECORD_TITLE: Hupehemonoside; 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, Cevanine alkaloids

CH$NAME: Hupehemonoside
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₃H₅₃NO₈
CH$EXACT_MASS: 591.7923
CH$SMILES: CC1CC[C@@H]2N(C1)CC1C(CC[C@H]3[C@@H]4CC(=O)[C@H]5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4C[C@@H]13)[C@]2(C)O
CH$IUPAC: InChI=1S/C33H53NO8/c1-16-4-7-27-33(3,40)22-6-5-18-19(21(22)14-34(27)13-16)11-23-20(18)12-25(36)24-10-17(8-9-32(23,24)2)41-31-30(39)29(38)28(37)26(15-35)42-31/h16-24,26-31,35,37-40H,4-15H2,1-3H3/t16?,17?,18-,19-,20+,21?,22?,23+,24-,26-,27+,28-,29+,30-,31-,32-,33+/m1/s1
CH$LINK: CAS 143120-88-1
CH$LINK: CHEMSPIDER 117023
CH$LINK: INCHIKEY DHQFYEJMFMYGCV-CRPZZPISSA-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$SPLASH: splash10-0006-0000090000-06e081a2c52e85772e2e
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  591.4 0.8 0
  591.5 2.18 2
  591.6 5.06 5
  591.7 10.42 10
  591.8 19.71 19
  591.9 33.76 33
  592.0 51.24 51
  592.1 69.02 68
  592.2 84.24 84
  592.3 95.12 95
  592.4 100.0 99
  592.5 96.49 96
  592.6 82.32 82
  592.7 58.27 58
  592.8 30.64 30
  592.9 8.8 8
  593.0 0.0 0
//