ACCESSION: MSBNK-RIKEN_NPDepo-NGA02436
RECORD_TITLE: Hupehemonoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SMILES: C[C@H]1CC[C@@H]2N(CC3[C@@H]4C[C@H]5C(CC(=O)[C@H]6CC(OC7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]65C)[C@@H]4CC[C@H]3[C@]2(C)O)C1
CH$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-/m0/s1
CH$LINK: CAS 143120-88-1
CH$LINK: CHEMSPIDER 117023
CH$LINK: INCHIKEY DHQFYEJMFMYGCV-WNLYLCEVSA-N
CH$LINK: PUBCHEM CID:44661317

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$SPLASH: splash10-0006-0000090000-16ed94d81f4fda001462
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  573.6 1.67 1
  573.7 3.25 3
  573.8 5.58 5
  573.9 8.8 8
  574.0 12.97 12
  574.1 17.82 17
  574.2 22.49 22
  574.3 25.88 25
  574.4 27.15 27
  574.5 25.77 25
  574.6 21.32 21
  574.7 14.23 14
  574.8 6.61 6
  574.9 1.16 1
  591.4 0.48 0
  591.5 2.1 2
  591.6 5.44 5
  591.7 10.73 10
  591.8 18.15 18
  591.9 28.58 28
  592.0 43.37 43
  592.1 62.2 62
  592.2 81.36 81
  592.3 95.3 95
  592.4 100.0 99
  592.5 93.91 93
  592.6 76.88 76
  592.7 51.32 51
  592.8 24.38 24
  592.9 4.98 4
  593.0 0.0 0
//