ACCESSION: MSBNK-RIKEN_NPDepo-CB000129
RECORD_TITLE: Pseudokopsinine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C21H26N2O2
COMMENT: Bottle Name:Pseudocopsinine
COMMENT: PRIME Parent Name:Pseudocopsinine
COMMENT: PRIME in-house No.:V0356
COMMENT: SubCategory_DNP: Monoterpenoid indole alkaloids, Aspidosperma alkaloids, Indole alkaloids

CH$NAME: methyl (4S,19S,1R,20R)-20-methyl-5,15-diazahexacyclo(10.6.1.1(1,4).0(4,12).0(6,11).0(5,19))icosa-6(11),7,9-triene-3-carboxylate
CH$NAME: Pseudokopsinine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₁H₂₆N₂O₂
CH$EXACT_MASS: 338.4536
CH$SMILES: COC(=O)C1C[C@]23CCCN4CCC5(c6ccccc6N[C@@]15C2C)[C@@H]43
CH$IUPAC: InChI=1S/C21H26N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-4,6-7,13,15,18,22H,5,8-12H2,1-2H3/t13?,15?,18-,19+,20?,21-/m0/s1
CH$LINK: CAS 17172-16-6
CH$LINK: INCHIKEY CZLWGXKWXLVFJU-ZTNIHGJBSA-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$SPLASH: splash10-000i-0009000000-78d5439fbe62d5b53eb0
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  100.4000 813808.1250 67
  100.5000 1655180.6250 137
  100.6000 1539089.1250 128
  100.7000 1197960.5000 99
  100.8000 797473.6250 65
  100.9000 847497.9375 70
  101.0000 509140.4688 41
  101.1000 384444.1563 31
  319.5000 465824.9688 38
  319.6000 527808.5000 43
  319.7000 507536.2500 41
  319.8000 535246.5625 43
  319.9000 520078.8438 42
  320.0000 625961.3750 51
  320.1000 470929.5313 38
  320.2000 430530.7500 35
  320.3000 550706.0625 45
  320.4000 515995.1875 42
  320.5000 292270.8750 23
  321.1000 531454.6875 43
  321.2000 362567.5313 29
  336.4000 284541.1563 22
  336.5000 660234.7500 54
  336.6000 832330.1875 68
  336.7000 860623.8750 71
  336.8000 968694.1875 80
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  337.0000 950171.9375 78
  337.1000 1050366.5000 87
  337.2000 3128202.0000 261
  337.3000 1021635.4375 84
  337.4000 608168.5000 50
  337.5000 294604.3750 23
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  337.8000 386631.7500 31
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  338.1000 302042.4375 24
  338.2000 630774.1875 51
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  338.6000 10582422.0000 887
  338.7000 11098125.0000 930
  338.8000 11364289.0000 952
  338.9000 10981303.0000 920
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  341.1000 1694704.2500 141
  341.2000 1541422.7500 128
  341.3000 1451145.1250 120
  341.4000 1281966.3750 106
  341.5000 811620.4375 67
  341.6000 331357.0625 26
  341.7000 289499.8125 23
  341.8000 277540.6250 22
  342.1000 271269.3750 21
  352.5000 304959.2500 24
  352.6000 458824.5000 37
  352.7000 655567.6875 54
  352.8000 547643.2500 44
  352.9000 523287.4063 42
  353.0000 608897.6875 50
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  353.3000 444385.9375 36
  353.4000 484492.9063 39
  353.5000 276811.4375 22
  712.8000 296208.6563 23
  712.9000 267769.1563 21
  713.0000 282936.8750 22
  713.1000 346378.9063 28
  713.2000 281186.7500 22
  713.3000 297521.2500 23
  714.0000 262664.6250 21
//