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
336.9000 1406079.6250 116
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
337.6000 289208.1563 23
337.8000 386631.7500 31
337.9000 295625.2813 23
338.1000 302042.4375 24
338.2000 630774.1875 51
338.3000 1411330.1250 117
338.4000 7357234.0000 616
338.5000 8922867.0000 747
338.6000 10582422.0000 887
338.7000 11098125.0000 930
338.8000 11364289.0000 952
338.9000 10981303.0000 920
339.0000 11486653.0000 962
339.1000 11917038.0000 999
339.2000 11430357.0000 958
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339.5000 8028700.0000 672
339.6000 6769192.0000 567
339.7000 6732147.5000 563
339.8000 6067974.5000 508
339.9000 6475171.0000 542
340.0000 6402103.0000 536
340.1000 6227674.5000 521
340.2000 6239196.0000 522
340.3000 5093739.5000 426
340.4000 5370988.5000 449
340.5000 3471810.7500 290
340.6000 2315123.5000 193
340.7000 2052167.3750 171
340.8000 1760771.7500 146
340.9000 1431456.3750 119
341.0000 1570299.5000 130
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
353.1000 397715.8750 32
353.2000 532621.3750 43
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
//
