ACCESSION: MSBNK-RIKEN_NPDepo-CB000139
RECORD_TITLE: 3-Isoreserpine; 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): C33H40N2O9
COMMENT: Bottle Name:Isoreserpin
COMMENT: PRIME Parent Name:Isoreserpin
COMMENT: PRIME in-house No.:V0338
COMMENT: SubCategory_DNP: Monoterpenoid indole alkaloids, Yohimbinoid alkaloids, Indole alkaloids
CH$NAME: 3-Epireserpine
CH$NAME: 3-Isoreserpine
CH$NAME: Mepireserpate
CH$NAME: (1S,13bS,14aS,4aS,2R,3R)-2,11-dimethoxy-1-(methoxycarbonyl)-1,2,3,4,5,8,14,13b,14a,4a-decahydrobenzo(3,4-g)indolo(2,3-a)quinolizin-3-yl 3,4,5-trimethoxybenzoate
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C33H40N2O9
CH$EXACT_MASS: 608.6947
CH$SMILES: COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24+,27-,28+,31+/m1/s1
CH$LINK: CAS
482-85-9
CH$LINK: CHEMSPIDER
4642389
CH$LINK: INCHIKEY
QEVHRUUCFGRFIF-VPHNHGCZSA-N
CH$LINK: COMPTOX
DTXSID50858952
CH$LINK: PUBCHEM
CID:5701996
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: splash10-0a4i-0000009000-a0db59233c36cbb0f15f
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
101.2000 284395.2813 36
101.3000 306271.8438 39
101.4000 314147.4375 40
101.5000 261818.7813 33
101.6000 246767.5938 31
608.8000 225416.0938 28
608.9000 198464.1719 25
609.3000 1500557.2500 197
609.4000 5308829.5000 701
609.5000 6564893.0000 867
609.6000 7127558.5000 942
609.7000 7424729.0000 981
609.8000 7557738.5000 999
609.9000 6593421.0000 871
610.0000 2955786.2500 390
610.1000 1307868.3750 172
610.2000 592242.2500 77
610.3000 483384.4375 62
610.4000 1963465.0000 258
610.5000 3432345.0000 453
610.6000 4142021.2500 547
610.7000 4739338.5000 626
610.8000 4875673.0000 644
610.9000 3697664.0000 488
611.0000 1329919.8750 174
611.1000 505786.0625 65
611.2000 255168.2188 32
611.3000 191638.6875 24
611.4000 665572.5625 87
611.5000 1025398.1250 134
611.6000 1319594.3750 173
611.7000 1635667.1250 215
611.8000 1589113.3750 209
611.9000 1184134.5000 155
612.0000 404978.9063 52
612.5000 232766.6094 29
612.6000 261468.6406 33
612.7000 310822.2188 40
612.8000 387827.7813 50
612.9000 260243.5625 33
627.7000 226816.2031 29
627.8000 231891.5625 29
641.5000 275819.6563 35
641.6000 319747.8438 41
641.7000 404978.8750 52
641.8000 424230.3125 55
641.9000 237491.9688 30
1217.9000 225241.0469 28
1218.0000 190588.6094 24
1218.1000 361925.8438 46
1218.2000 509111.2813 66
1218.3000 385552.5313 50
1219.0000 171512.2500 21
1219.1000 295246.0625 38
1219.2000 397803.3750 51
1219.3000 332348.7500 42
1220.2000 170812.1875 21
//
