ACCESSION: MSBNK-RIKEN_NPDepo-NGA00124
RECORD_TITLE: Isomajdine; 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): C23H28N2O6
COMMENT: Bottle Name:Isomajdine
COMMENT: PRIME Parent Name:Isomajdine
COMMENT: PRIME in-house No.:V0302
COMMENT: SubCategory_DNP: Alkaloids derived from tryptophan, Secologanin typtamine alkaloids, Indole alkaloids

CH$NAME: methyl (10S,15S,16S,18S,22S)-6,7-dimethoxy-22-methyl-2-oxo-21-oxa-12-azaspiro(indoline-3,6'-tricyclo(7.4.0.0(3,7))tridecane)-19-ene-19-carboxylate
CH$NAME: Isomajdine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₃H₂₈N₂O₆
CH$EXACT_MASS: 428.4894
CH$SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4(C(O)=Nc5c4ccc(OC)c5OC)[C@@H]3C[C@H]12
CH$IUPAC: InChI=1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/t12-,13-,14-,18-,23-/m0/s1
CH$LINK: CAS 20497-41-0
CH$LINK: INCHIKEY TTZWEOINXHJHCY-AYEVVIACSA-N
CH$LINK: PUBCHEM CID:12309438

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$SPLASH: splash10-0002-0089500000-528cf7771b7ccfa88a6d
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  177.7 2.13 2
  177.8 3.66 3
  177.9 5.25 5
  178.0 6.32 6
  178.1 6.59 6
  178.2 6.19 6
  178.3 5.3 5
  178.4 3.91 3
  178.5 2.16 2
  217.6 1.73 1
  217.7 3.18 3
  217.8 5.55 5
  217.9 8.21 8
  218.0 10.27 10
  218.1 11.18 11
  218.2 10.71 10
  218.3 8.84 8
  218.4 5.92 5
  218.5 2.87 2
  219.3 1.49 1
  219.4 3.06 3
  219.5 5.71 5
  219.6 10.14 10
  219.7 17.32 17
  219.8 27.45 27
  219.9 38.88 38
  220.0 48.39 48
  220.1 53.1 53
  220.2 51.85 51
  220.3 44.73 44
  220.4 32.63 32
  220.5 18.26 18
  220.6 6.13 6
  220.7 0.2 0
  260.6 1.97 1
  260.7 3.42 3
  260.8 6.18 6
  260.9 9.84 9
  261.0 13.11 13
  261.1 14.86 14
  261.2 14.93 14
  261.3 13.51 13
  261.4 10.57 10
  261.5 6.44 6
  261.6 2.42 2
  272.7 1.58 1
  272.8 2.95 2
  272.9 4.96 4
  273.0 6.96 6
  273.1 8.26 8
  273.2 8.59 8
  273.3 7.89 7
  273.4 6.14 6
  273.5 3.67 3
  298.8 2.44 2
  298.9 4.19 4
  299.0 5.91 5
  299.1 6.9 6
  299.2 6.94 6
  299.3 6.16 6
  299.4 4.71 4
  299.5 2.78 2
  324.7 1.66 1
  324.8 2.92 2
  324.9 4.4 4
  325.0 5.53 5
  325.1 5.96 5
  325.2 5.74 5
  325.3 5.01 5
  325.4 3.75 3
  396.2 0.69 0
  396.3 2.04 2
  396.4 4.55 4
  396.5 7.74 7
  396.6 11.57 11
  396.7 18.37 18
  396.8 31.92 31
  396.9 52.92 52
  397.0 76.15 76
  397.1 93.59 93
  397.2 100.0 99
  397.3 94.05 93
  397.4 76.31 76
  397.5 50.0 49
  397.6 22.9 22
  397.7 4.0 3
  428.3 1.58 1
  428.4 3.27 3
  428.5 5.19 5
  428.6 7.21 7
  428.7 11.01 10
  428.8 19.5 19
  428.9 33.5 33
  429.0 49.36 49
  429.1 61.23 61
  429.2 65.47 65
  429.3 61.54 61
  429.4 50.06 50
  429.5 32.9 32
  429.6 15.0 14
  429.7 2.49 2
//