ACCESSION: MSBNK-RIKEN_NPDepo-CB000153
RECORD_TITLE: Edpetinosine; 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, Petilium alkaloids

CH$NAME: Edpetinosine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₃H₅₅NO₇
CH$EXACT_MASS: 577.8088
CH$SMILES: C[C@H]1CC[C@H]2[C@H](C)C3CC[C@H]4[C@@H]5C[C@@H](O)[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3CN2C1
CH$IUPAC: InChI=1S/C33H55NO7/c1-16-4-7-26-17(2)19-5-6-20-21(23(19)14-34(26)13-16)11-24-22(20)12-27(36)25-10-18(8-9-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-32,35-39H,4-15H2,1-3H3/t16-,17+,18-,19?,20+,21+,22-,23+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+/m0/s1
CH$LINK: CAS 207129-43-9
CH$LINK: INCHIKEY RRZZOQYXEGRKNH-DLFMHHDFSA-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$SPLASH: splash10-004i-0000090000-024c0ea6eb0dabdd5608
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  100.8000 294918.5313 28
  577.4000 1660734.2500 166
  577.5000 3973053.2500 398
  577.6000 6903571.0000 693
  577.7000 8564934.0000 860
  577.8000 9069059.0000 911
  577.9000 9221544.0000 927
  578.0000 9642920.0000 969
  578.1000 9936852.0000 999
  578.2000 9613662.0000 966
  578.3000 9260763.0000 930
  578.4000 8554253.0000 859
  578.5000 7331409.0000 736
  578.6000 4715734.5000 473
  578.7000 5425118.5000 544
  578.8000 5773527.0000 580
  578.9000 5912192.0000 593
  579.0000 6031559.5000 605
  579.1000 6099320.0000 612
  579.2000 6070780.0000 609
  579.3000 5884100.0000 591
  579.4000 5543768.0000 556
  579.5000 4544851.0000 456
  579.6000 2544951.2500 255
  579.7000 2249943.0000 225
  579.8000 2511474.7500 251
  579.9000 2498909.2500 250
  580.0000 2644663.5000 265
  580.1000 2457444.7500 246
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  580.3000 2334487.5000 233
  580.4000 2185592.0000 218
  580.5000 1681107.2500 168
  580.6000 788723.0000 78
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  580.9000 506728.5313 49
  581.0000 533204.6875 52
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  581.2000 503856.5000 49
  581.3000 519652.5313 51
  581.4000 403605.7500 39
  581.5000 236401.5156 22
//