ACCESSION: MSBNK-RIKEN_NPDepo-CB000150
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$SMILES: CC1CC[C@@H]2N(C1)CC1C(CC[C@H]3[C@@H]4CC(=O)[C@H]5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4C[C@@H]13)[C@]2(C)O
CH$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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$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$SPLASH: splash10-0006-0000090000-6ad3f1eb4b3cf2f0f0c3
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  100.5000 332173.8438 42
  100.6000 459092.9375 58
  100.7000 669597.8750 85
  100.8000 388527.8438 49
  100.9000 637815.6250 81
  101.0000 219605.8438 27
  141.9000 186983.3594 23
  142.0000 213095.2813 26
  573.9000 174522.4844 21
  574.0000 194683.9063 24
  574.1000 225626.1406 28
  574.2000 177182.6563 21
  574.3000 193563.8281 24
  591.4000 759344.3125 97
  591.5000 1587083.2500 204
  591.6000 3632699.7500 470
  591.7000 6351204.5000 823
  591.8000 7316433.5000 948
  591.9000 7337994.5000 951
  592.0000 7549338.5000 978
  592.1000 7705660.5000 999
  592.2000 7419200.0000 961
  592.3000 7424870.5000 962
  592.4000 6460481.0000 837
  592.5000 5151808.0000 667
  592.6000 2837653.0000 367
  592.7000 3315297.2500 429
  592.8000 3854055.2500 499
  592.9000 4478569.5000 580
  593.0000 4505942.5000 583
  593.1000 5421327.5000 702
  593.2000 6067824.0000 786
  593.3000 4995487.0000 647
  593.4000 3709845.5000 480
  593.5000 2495398.5000 322
  593.6000 1116509.7500 143
  593.7000 1086197.6250 139
  593.8000 1240698.7500 160
  593.9000 1187074.7500 153
  594.0000 1503637.2500 194
  594.1000 1558451.2500 201
  594.2000 1511408.1250 195
  594.3000 1467094.7500 189
  594.4000 1403810.3750 181
  594.5000 910555.0625 117
  594.6000 309212.1250 39
  594.7000 261888.7344 32
  594.8000 328953.5313 41
  594.9000 330143.5938 41
  595.0000 337144.1250 42
  595.1000 395528.3125 50
  595.2000 326643.2813 41
  595.3000 313552.3750 39
  595.4000 286390.4688 36
  595.5000 170462.1875 21
  633.2000 186773.3594 23
  633.3000 179142.7969 22
//