ACCESSION: MSBNK-RIKEN_NPDepo-CB000188
RECORD_TITLE: Aconosine; 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: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: Aconosine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₂H₃₅NO₄
CH$EXACT_MASS: 377.5286
CH$SMILES: CCN1C[C@@H]2CCC(OC)C34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6O)C(CC23)[C@@H]14
CH$IUPAC: InChI=1S/C22H35NO4/c1-4-23-10-11-5-6-17(27-3)22-13(11)8-15(20(22)23)21(25)9-16(26-2)12-7-14(22)18(21)19(12)24/h11-20,24-25H,4-10H2,1-3H3/t11-,12+,13?,14?,15?,16-,17?,18?,19-,20+,21-,22?/m0/s1
CH$LINK: CAS 38839-95-1
CH$LINK: CHEMSPIDER 148761 10179266
CH$LINK: INCHIKEY VCOQRRVEIUTMFC-QMSLHRSGSA-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$SPLASH: splash10-004i-0009000000-1f2c0f96152e55fe25b5
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  345.5000 359571.1250 40
  345.6000 993858.8750 113
  345.7000 1511132.2500 173
  345.8000 1815929.6250 208
  345.9000 1813171.8750 208
  346.0000 1762726.0000 202
  346.1000 1690344.8750 193
  346.2000 1627807.2500 186
  346.3000 1615290.8750 185
  346.4000 1454025.2500 166
  346.5000 1169762.2500 133
  346.6000 657156.0625 74
  346.7000 699371.1875 79
  346.8000 680533.5000 77
  346.9000 497629.4688 56
  347.0000 440522.3750 49
  347.1000 442389.2188 49
  347.2000 444977.2188 50
  347.3000 479003.9063 54
  347.4000 387445.8750 43
  347.5000 323932.1875 36
  377.4000 845066.3750 96
  377.5000 4841800.0000 557
  377.6000 7508100.0000 864
  377.7000 8543537.0000 983
  377.8000 8455798.0000 973
  377.9000 8594407.0000 989
  378.0000 8513499.0000 980
  378.1000 8675062.0000 999
  378.2000 8616131.0000 992
  378.3000 8453762.0000 973
  378.4000 7749511.5000 892
  378.5000 7199272.0000 828
  378.6000 4277390.5000 492
  378.7000 3860287.5000 443
  378.8000 4048240.5000 465
  378.9000 3926177.5000 451
  379.0000 4137253.0000 475
  379.1000 4323975.5000 497
  379.2000 4293937.0000 493
  379.3000 4057786.7500 466
  379.4000 3804071.7500 437
  379.5000 3192907.0000 367
  379.6000 1490894.1250 170
  379.7000 1075446.5000 122
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  379.9000 1114691.7500 127
  380.0000 1129923.1250 129
  380.1000 1177653.8750 134
  380.2000 1049523.2500 119
  380.3000 909895.3750 103
  380.4000 834502.0625 95
  380.5000 749817.2500 85
  380.6000 271025.4063 30
//