ACCESSION: MSBNK-RIKEN_NPDepo-CB000170
RECORD_TITLE: Sipeimone; 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, Veratrum alkaloids

CH$NAME: Sipeimone
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₇H₄₁NO₃
CH$EXACT_MASS: 427.6327
CH$SMILES: C[C@H]1CC[C@@H]2N(CC3[C@H](CC[C@H]4C5CC(=O)[C@H]6CC(=O)CC[C@]6(C)[C@H]5C[C@@H]34)[C@]2(C)O)C1
CH$IUPAC: InChI=1S/C27H41NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15,17-23,25,31H,4-14H2,1-3H3/t15-,17+,18+,19?,20?,21-,22-,23+,25-,26+,27-/m0/s1
CH$LINK: CAS 61989-75-1
CH$LINK: INCHIKEY HIDAYMRWVVNXAO-QPZRWEJDSA-N
CH$LINK: PUBCHEM CID:16395931

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$SPLASH: splash10-004i-0000900000-29ce1a6c1f25a841ad1d
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  100.6000 163344.9844 33
  100.7000 169178.8438 34
  100.8000 289645.7813 59
  100.9000 221390.8594 45
  101.0000 265435.7500 54
  101.3000 159844.7969 32
  118.5000 302771.6563 62
  118.6000 599126.1875 123
  118.7000 588333.7500 121
  118.8000 515995.2188 106
  118.9000 487701.5000 100
  119.0000 333982.2500 68
  119.1000 211765.0938 43
  119.2000 130967.6953 26
  148.8000 198639.2031 40
  409.6000 233933.4063 47
  409.7000 346524.7813 71
  409.8000 468741.8125 96
  409.9000 515411.8125 106
  410.0000 545747.3750 112
  410.1000 539038.6250 111
  410.2000 576666.1875 119
  410.3000 502577.5938 103
  410.4000 471367.0625 97
  410.5000 470783.6875 97
  410.6000 223724.3438 45
  410.7000 201556.0781 41
  410.8000 179387.8281 36
  410.9000 149343.9844 30
  411.0000 172679.0000 35
  411.1000 143801.9531 28
  411.2000 113174.7578 22
  411.3000 106465.9375 21
  411.4000 117258.3750 23
  411.5000 109966.1953 21
  427.4000 242100.6406 49
  427.5000 1123288.7500 233
  427.6000 3057468.5000 636
  427.7000 4627039.5000 963
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  427.9000 4747797.5000 989
  428.0000 4545658.0000 946
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  428.2000 4753048.5000 990
  428.3000 4795343.0000 999
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  428.5000 4329809.5000 901
  428.6000 2976962.5000 619
  428.7000 2318624.0000 482
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  428.9000 2244826.7500 467
  429.0000 3382700.0000 704
  429.1000 2532139.0000 527
  429.2000 2155279.5000 448
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  429.5000 1388724.5000 288
  429.6000 717843.0000 148
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  429.9000 448032.0625 92
  430.0000 369859.7813 76
  430.1000 442489.9688 91
  430.2000 461741.3125 95
  430.3000 423821.9688 87
  430.4000 345066.3125 70
  430.5000 287020.5000 58
  430.6000 139718.3125 28
  445.7000 141760.1406 28
  445.8000 171220.5781 34
  445.9000 113758.1328 22
  446.0000 209139.9219 42
  446.1000 153135.9531 30
  446.2000 154886.0781 31
  446.3000 170053.8281 34
  446.4000 140301.6719 28
  446.5000 111716.3203 22
//