ACCESSION: MSBNK-RIKEN_NPDepo-NGA03683
RECORD_TITLE: Ajmaline; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C20H26N2O2
COMMENT: Bottle Name:Ajmaline
COMMENT: PRIME Parent Name:Ajmaline
COMMENT: PRIME in-house No.:V0319
COMMENT: SubCategory_DNP: Monoterpenoid indole alkaloids, Ajmaline alkaloids, Indole alkaloids

CH$NAME: Ajmalin
CH$NAME: Cardiorythmine
CH$NAME: Raugalline
CH$NAME: Rauwolfine
CH$NAME: Tachmalin
CH$NAME: Ajmalan-17,21-diol
CH$NAME: (13S,16S,18S,1R,14R,17R)-13-ethyl-8-methyl-8,15-diazahexacyclo(14.2.1.0(1,9).0(2,7).0(10,15).0(12,17))nonadeca-2(7),3,5-triene-14,18-diol
CH$NAME: Ajmaline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₂₆N₂O₂
CH$EXACT_MASS: 326.4424
CH$SMILES: CC[C@H]1C2CC3C4N(C)c5ccccc5[C@]45C[C@@H](C2C5O)N3[C@@H]1O
CH$IUPAC: InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11?,14?,15-,16?,17?,18?,19+,20+/m0/s1
CH$LINK: CAS 4360-12-7
CH$LINK: CHEMSPIDER 10469368
CH$LINK: INCHIKEY CJDRUOGAGYHKKD-GHVJXGQCSA-N

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$SPLASH: splash10-00xr-0149010000-386499855fe506c9ec62
PK$NUM_PEAK: 207
PK$PEAK: m/z int. rel.int.
  164.9 2.95 2
  165.0 5.18 5
  165.1 7.49 7
  165.2 8.27 8
  165.3 6.97 6
  192.5 2.9 2
  192.6 4.98 4
  192.7 6.31 6
  192.8 5.87 5
  192.9 4.18 4
  193.0 2.78 2
  193.1 2.94 2
  193.2 4.5 4
  193.3 6.1 6
  193.4 6.42 6
  193.5 5.23 5
  193.6 3.53 3
  193.7 2.73 2
  193.8 3.5 3
  193.9 5.18 5
  194.0 6.32 6
  194.1 5.93 5
  194.2 4.4 4
  194.3 3.18 3
  194.4 3.41 3
  194.5 4.73 4
  194.6 5.73 5
  194.7 5.47 5
  194.8 4.36 4
  194.9 3.59 3
  195.0 4.0 3
  195.1 5.29 5
  195.2 6.37 6
  195.3 6.19 6
  200.8 3.22 3
  200.9 5.68 5
  201.0 7.38 7
  201.1 6.91 6
  215.6 1.94 1
  215.7 5.92 5
  215.8 16.56 16
  215.9 35.52 35
  216.0 54.01 53
  216.1 57.13 57
  216.2 40.94 40
  216.3 18.53 18
  216.4 4.51 4
  216.7 2.44 2
  216.8 3.93 3
  216.9 5.67 5
  217.0 6.53 6
  217.1 5.97 5
  217.2 4.62 4
  217.3 3.58 3
  217.4 3.48 3
  217.5 4.22 4
  217.6 5.07 5
  217.7 5.28 5
  217.8 4.55 4
  217.9 3.57 3
  218.0 3.44 3
  218.1 4.56 4
  218.2 6.22 6
  218.3 7.07 7
  218.4 6.25 6
  230.3 3.74 3
  230.4 5.61 5
  230.5 7.09 7
  230.6 7.17 7
  230.7 5.85 5
  230.8 4.63 4
  230.9 5.24 5
  231.0 7.45 7
  231.1 8.86 8
  231.2 7.69 7
  307.7 3.62 3
  307.8 5.63 5
  307.9 6.93 6
  308.0 6.65 6
  308.1 5.17 5
  308.2 3.71 3
  308.3 3.36 3
  308.4 4.18 4
  308.5 5.19 5
  308.6 5.33 5
  308.7 4.37 4
  308.8 3.1 3
  308.9 2.6 2
  309.0 3.32 3
  309.1 4.67 4
  309.2 5.4 5
  309.3 4.69 4
  309.4 3.01 3
  309.5 1.8 1
  309.6 2.15 2
  309.7 3.86 3
  309.8 5.5 5
  309.9 5.7 5
  310.0 4.35 4
  310.1 2.73 2
  310.2 2.32 2
  310.3 3.47 3
  310.4 5.18 5
  310.5 6.14 6
  310.6 5.78 5
  310.7 4.63 4
  310.8 3.76 3
  310.9 3.94 3
  311.0 4.99 4
  311.1 5.87 5
  311.2 5.58 5
  311.3 4.18 4
  311.4 2.92 2
  311.5 3.1 3
  311.6 4.62 4
  311.7 6.06 6
  311.8 6.07 6
  311.9 4.59 4
  312.0 2.92 2
  312.1 2.42 2
  312.2 3.47 3
  312.3 5.17 5
  312.4 6.09 6
  312.5 5.49 5
  312.6 3.98 3
  312.7 3.05 3
  312.8 3.64 3
  312.9 5.23 5
  313.0 6.37 6
  313.1 5.98 5
  313.2 4.35 4
  313.3 2.89 2
  313.4 2.91 2
  313.5 4.47 4
  313.6 6.3 6
  313.7 6.82 6
  313.8 5.5 5
  328.8 2.99 2
  328.9 5.5 5
  329.0 7.32 7
  329.1 6.89 6
  372.3 0.3 0
  372.4 1.72 1
  372.5 7.57 7
  372.6 25.68 25
  372.7 57.59 57
  372.8 86.01 85
  372.9 86.81 86
  373.0 57.57 57
  373.1 22.0 21
  373.2 2.81 2
  373.5 2.71 2
  373.6 3.31 3
  373.7 4.89 4
  373.8 6.5 6
  373.9 6.7 6
  374.0 5.35 5
  374.1 3.84 3
  374.2 3.55 3
  374.3 4.56 4
  374.4 5.84 5
  374.5 6.32 6
  374.6 5.7 5
  374.7 4.53 4
  374.8 3.74 3
  374.9 3.9 3
  375.0 4.75 4
  375.1 5.45 5
  375.2 5.35 5
  375.3 4.53 4
  375.4 3.83 3
  375.5 4.11 4
  375.6 5.3 5
  375.7 6.2 6
  375.8 5.58 5
  410.1 2.79 2
  410.2 5.31 5
  410.3 7.01 7
  410.4 6.66 6
  440.8 3.35 3
  440.9 5.69 5
  441.0 7.0 6
  441.1 6.33 6
  584.8 3.12 3
  584.9 5.21 5
  585.0 6.97 6
  585.1 7.27 7
  585.2 6.04 6
  585.3 4.31 4
  585.4 3.33 3
  585.5 3.72 3
  585.6 4.84 4
  585.7 5.4 5
  585.8 4.7 4
  585.9 3.36 3
  586.0 2.72 2
  586.1 3.5 3
  586.2 5.02 5
  586.3 5.89 5
  586.4 5.35 5
  586.5 3.96 3
  586.6 3.07 3
  586.7 3.62 3
  586.8 5.36 5
  586.9 6.98 6
  587.0 7.07 7
  587.1 5.37 5
//