ACCESSION: MSBNK-RIKEN_NPDepo-NGA02433
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$SMILES: C[C@H]1CC[C@@H]2N(CC3[C@@H]4C[C@H]5C(CC(=O)[C@H]6CC(OC7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]65C)[C@@H]4CC[C@H]3[C@]2(C)O)C1
CH$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$SPLASH: splash10-0006-0000090000-c52dab3f1d9c0b353f58
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  591.4 0.58 0
  591.5 1.98 1
  591.6 4.95 4
  591.7 9.99 9
  591.8 17.42 17
  591.9 27.78 27
  592.0 41.96 41
  592.1 59.91 59
  592.2 78.91 78
  592.3 93.88 93
  592.4 100.0 99
  592.5 94.21 94
  592.6 75.89 75
  592.7 48.75 48
  592.8 21.66 21
  592.9 3.59 3
//