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MassBank Record: MSBNK-RIKEN_NPDepo-CB000139

3-Isoreserpine; LC-ESI-QQQ; MS; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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