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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00700

3-Isoreserpine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00700
RECORD_TITLE: 3-Isoreserpine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0000009000-988231674556d8c20ff5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  608.3 1.04 1
  608.4 3.09 3
  608.5 6.72 6
  608.6 12.11 12
  608.7 19.83 19
  608.8 31.2 31
  608.9 46.94 46
  609.0 65.29 65
  609.1 82.35 82
  609.2 94.54 94
  609.3 100.0 99
  609.4 96.93 96
  609.5 82.56 82
  609.6 57.08 57
  609.7 27.95 27
  609.8 6.15 6
  609.9 0.0 0
//

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