ACCESSION: MSBNK-RIKEN_NPDepo-CB000151
RECORD_TITLE: Hupehemonoside; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0000090000-ae66a8e5e4b5128c6fee
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  100.6000 155952.0313 27
  100.7000 160406.9531 28
  100.8000 219099.6563 39
  100.9000 189013.4844 33
  101.0000 227516.2031 40
  101.1000 210301.4375 37
  101.2000 247865.4688 44
  101.3000 167327.8750 29
  101.4000 135857.4219 23
  573.9000 123638.3828 21
  574.0000 123877.0391 21
  574.1000 158163.5469 27
  574.2000 143653.4375 25
  574.3000 159245.4531 28
  574.4000 126788.5938 22
  591.4000 552991.7500 100
  591.5000 1312959.6250 239
  591.6000 3627118.2500 662
  591.7000 5178603.0000 946
  591.8000 5414966.0000 989
  591.9000 5314429.0000 971
  592.0000 5466769.5000 999
  592.1000 5397321.5000 986
  592.2000 5309895.0000 970
  592.3000 5209247.5000 951
  592.4000 4621443.0000 844
  592.5000 3562109.0000 650
  592.6000 1850741.1250 337
  592.7000 2564187.5000 468
  592.8000 2735286.0000 499
  592.9000 2967193.7500 541
  593.0000 3038519.5000 554
  593.1000 3053538.5000 557
  593.2000 3442257.2500 628
  593.3000 3005903.2500 548
  593.4000 2661892.0000 485
  593.5000 2137889.0000 390
  593.6000 1073654.0000 195
  593.7000 985161.3750 179
  593.8000 1146188.7500 208
  593.9000 1040512.7500 189
  594.0000 857481.7500 155
  594.1000 1013195.1875 184
  594.2000 976490.1250 177
  594.3000 988343.3750 179
  594.4000 828795.5625 150
  594.5000 645286.9375 117
  594.6000 237030.5625 42
  594.7000 212226.5000 37
  594.8000 205226.0156 36
  594.9000 213960.7344 38
  595.0000 211462.7969 37
  595.1000 216713.2031 38
  595.2000 205719.2188 36
  595.3000 200850.7031 35
  595.4000 147153.7031 25
  595.5000 130177.4844 22
//