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MassBank Record: MSBNK-RIKEN_NPDepo-NGA04616

Hupehemonoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA04616
RECORD_TITLE: Hupehemonoside; 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, 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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-000i-0000009000-216b39f87e0189b71845
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  635.3 0.56 0
  635.4 1.72 1
  635.5 3.65 3
  635.6 8.01 8
  635.7 17.24 17
  635.8 31.19 31
  635.9 46.61 46
  636.0 60.98 60
  636.1 73.74 73
  636.2 84.62 84
  636.3 93.8 93
  636.4 100.0 99
  636.5 95.91 95
  636.6 73.43 73
  636.7 37.78 37
  636.8 7.32 7
  636.9 0.1 0
//

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