ACCESSION: MSBNK-RIKEN_NPDepo-NGA03876
RECORD_TITLE: 3-Isoreserpine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-
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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-0a4i-0000069000-41f2a117cd0d48d4781a
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  180.6 1.3 1
  180.7 3.52 3
  180.8 5.89 5
  180.9 6.52 6
  181.0 4.84 4
  181.1 2.29 2
  210.7 2.79 2
  210.8 3.99 3
  210.9 5.29 5
  211.0 5.79 5
  211.1 4.81 4
  211.2 2.78 2
  576.7 0.85 0
  576.8 2.13 2
  576.9 4.3 4
  577.0 6.43 6
  577.1 7.03 7
  577.2 5.53 5
  577.3 2.98 2
  591.2 2.14 2
  591.3 3.42 3
  591.4 4.77 4
  591.5 7.48 7
  591.6 13.29 13
  591.7 24.95 24
  591.8 38.61 38
  591.9 46.56 46
  592.0 46.85 46
  592.1 47.6 47
  592.2 55.86 55
  592.3 65.56 65
  592.4 62.92 62
  592.5 43.53 43
  592.6 18.1 18
  592.7 1.35 1
  606.3 1.06 1
  606.4 2.7 2
  606.5 6.65 6
  606.6 14.88 14
  606.7 28.36 28
  606.8 46.08 46
  606.9 63.63 63
  607.0 76.24 76
  607.1 84.35 84
  607.2 92.64 92
  607.3 100.0 99
  607.4 95.17 95
  607.5 69.87 69
  607.6 33.26 33
  607.7 4.83 4
  607.8 0.0 0
//