ACCESSION: MSBNK-RIKEN_NPDepo-CB000165
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$SMILES: CC1=C2C(=O)[C@H]3C(CC=C4C[C@@H](OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]2CC[C@]12OC1C[C@H](C)CN[C@H]1[C@H]2C
CH$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$LINK: INCHIKEY
HYDDDNUKNMMWBD-ORIQALLGSA-N
CH$LINK: PUBCHEM
CID:16396498
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-fb3b202288e92adb9b0b
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
142.1000 450789.8438 48
142.2000 308234.1563 33
142.3000 611164.8750 66
142.4000 347691.4688 37
142.5000 250108.7656 26
587.3000 859788.6875 94
587.4000 3334570.7500 368
587.5000 5789838.0000 640
587.6000 7831012.5000 867
587.7000 7931778.5000 878
587.8000 8303653.0000 919
587.9000 8811510.0000 975
588.0000 9012187.0000 997
588.1000 9021311.0000 999
588.2000 9006250.0000 997
588.3000 8174887.0000 905
588.4000 7459563.0000 825
588.5000 4034409.0000 446
588.6000 3591680.7500 397
588.7000 4450196.5000 492
588.8000 5214948.5000 577
588.9000 5606340.0000 620
589.0000 5682708.5000 628
589.1000 5812323.5000 643
589.2000 5530394.5000 612
589.3000 5453814.0000 603
589.4000 4449773.0000 492
589.5000 2302740.5000 254
589.6000 1449739.8750 159
589.7000 1888013.5000 208
589.8000 1945290.2500 214
589.9000 2134515.5000 235
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590.1000 2406262.2500 265
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590.4000 1703879.1250 187
590.5000 729536.9375 79
590.6000 423424.1563 45
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590.9000 453759.6250 49
591.0000 481125.3125 52
591.1000 474761.1563 51
591.2000 390118.7500 42
591.3000 355540.5000 38
591.4000 363177.4688 39
628.5000 631529.9375 69
628.6000 1145112.2500 125
628.7000 1655724.3750 182
628.8000 1725729.5000 190
628.9000 1908166.6250 210
629.0000 1887589.3750 208
629.1000 1817584.1250 200
629.2000 1582113.0000 174
629.3000 1432132.6250 157
629.4000 1103109.1250 121
629.5000 648712.9375 70
629.6000 405604.7188 43
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630.0000 684139.8125 74
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630.2000 698353.0000 76
630.3000 682866.9375 74
630.4000 558555.0000 60
630.5000 321386.5938 34
630.7000 223803.8750 23
630.8000 259018.5000 27
//
