ACCESSION: MSBNK-RIKEN_NPDepo-CB000164
RECORD_TITLE: Pseudojervine; 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$NAME: Pseudojervine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C33H49NO8
CH$EXACT_MASS: 587.7604
CH$SMILES: CC1=C2C(=O)[C@H]3C(CC=C4CC(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC43C)[C@@H]2CC[C@]12OC1C[C@H](C)CN[C@H]1[C@H]2C
CH$IUPAC: InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15-,17+,19?,20-,21?,22?,23+,25+,26-,27+,29-,30+,31-,32?,33-/m0/s1
CH$LINK: CAS
36069-05-3
CH$LINK: CHEMSPIDER
16735984
CH$LINK: INCHIKEY
HYDDDNUKNMMWBD-UVZBOLNGSA-N
CH$LINK: PUBCHEM
CID:44661513
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-0000091000-9ec09738dddec2e659b5
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
587.3000 488275.3750 52
587.4000 3133546.7500 344
587.5000 5250222.0000 578
587.6000 7742821.0000 853
587.7000 8437629.0000 930
587.8000 8670981.0000 955
587.9000 8811296.0000 971
588.0000 8966416.0000 988
588.1000 9062627.0000 999
588.2000 9011061.0000 993
588.3000 8402973.0000 926
588.4000 7625228.0000 840
588.5000 4739913.0000 522
588.6000 3926362.5000 432
588.7000 4976361.5000 548
588.8000 5204087.5000 573
588.9000 5749056.5000 633
589.0000 5366935.5000 591
589.1000 5520449.5000 608
589.2000 5663099.0000 623
589.3000 5228532.5000 575
589.4000 4603996.0000 507
589.5000 2458400.0000 270
589.6000 1693279.6250 185
589.7000 1827015.8750 200
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589.9000 2240619.2500 246
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629.7000 847175.3125 92
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629.9000 711526.3125 77
630.0000 762863.3750 83
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630.8000 299682.6563 32
630.9000 340844.0313 36
631.0000 275276.5000 29
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631.3000 203741.3281 21
631.4000 209479.4531 22
//
