ACCESSION: MSBNK-RIKEN_NPDepo-NGA04127
RECORD_TITLE: Hupehemonoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SMILES: CC1CC[C@@H]2N(C1)CC1C(CC[C@H]3[C@@H]4CC(=O)[C@H]5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4C[C@@H]13)[C@]2(C)O
CH$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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-000i-0100009000-3479f5810b905f9118d1
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  178.3 7.12 7
  178.4 9.17 9
  178.5 11.84 11
  178.6 12.79 12
  178.7 11.81 11
  178.8 10.72 10
  178.9 9.94 9
  179.0 8.48 8
  635.7 4.34 4
  635.8 9.0 8
  635.9 17.67 17
  636.0 30.03 29
  636.1 47.06 47
  636.2 68.15 68
  636.3 87.83 87
  636.4 97.72 97
  636.5 90.79 90
  636.6 65.95 65
  636.7 32.71 32
  636.8 7.42 7
//