ACCESSION: MSBNK-RIKEN_NPDepo-NGA00697
RECORD_TITLE: 3-Isoreserpine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0a4i-0704309000-79910ccfe59855bff76c
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  173.4 1.8 1
  173.5 2.81 2
  173.6 4.29 4
  173.7 7.03 7
  173.8 11.54 11
  173.9 17.11 17
  174.0 21.99 21
  174.1 24.62 24
  174.2 24.44 24
  174.3 21.57 21
  174.4 16.34 16
  174.5 9.71 9
  174.6 3.65 3
  194.2 0.83 0
  194.3 2.22 2
  194.4 4.22 4
  194.5 6.91 6
  194.6 11.73 11
  194.7 20.71 20
  194.8 33.95 33
  194.9 48.69 48
  195.0 60.98 60
  195.1 67.77 67
  195.2 66.91 66
  195.3 57.02 56
  195.4 39.42 39
  195.5 19.66 19
  195.6 4.81 4
  195.7 0.0 0
  235.7 2.08 2
  235.8 3.35 3
  235.9 4.91 4
  236.0 6.24 6
  236.1 6.97 6
  236.2 7.09 7
  236.3 6.6 6
  236.4 5.23 5
  236.5 3.1 3
  364.8 1.92 1
  364.9 3.46 3
  365.0 4.98 4
  365.1 5.87 5
  365.2 6.01 6
  365.3 5.52 5
  365.4 4.42 4
  365.5 2.8 2
  396.4 1.69 1
  396.5 2.89 2
  396.6 4.34 4
  396.7 7.07 7
  396.8 13.2 13
  396.9 23.97 23
  397.0 37.36 37
  397.1 48.76 48
  397.2 54.54 54
  397.3 54.0 53
  397.4 47.71 47
  397.5 35.99 35
  397.6 20.88 20
  397.7 7.25 7
  397.8 0.24 0
  435.7 0.99 0
  435.8 2.14 2
  435.9 3.53 3
  436.0 4.67 4
  436.1 5.33 5
  436.2 5.57 5
  436.3 5.39 5
  436.4 4.51 4
  436.5 2.89 2
  447.4 1.19 1
  447.5 2.46 2
  447.6 4.14 4
  447.7 6.77 6
  447.8 11.31 11
  447.9 17.88 17
  448.0 25.16 25
  448.1 31.25 31
  448.2 34.73 34
  448.3 34.57 34
  448.4 29.84 29
  448.5 20.86 20
  448.6 10.4 10
  448.7 2.36 2
  608.2 0.3 0
  608.3 1.43 1
  608.4 3.86 3
  608.5 7.21 7
  608.6 11.11 11
  608.7 16.9 16
  608.8 27.55 27
  608.9 44.29 44
  609.0 63.92 63
  609.1 81.17 81
  609.2 93.3 93
  609.3 100.0 99
  609.4 98.92 98
  609.5 85.2 85
  609.6 58.5 58
  609.7 27.88 27
  609.8 5.59 5
  609.9 0.0 0
//