MassBank Record: MSBNK-RIKEN_NPDepo-NGA00697
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
//
system version 2.2.8-SNAPSHOT