ACCESSION: MSBNK-RIKEN_NPDepo-NGA01040
RECORD_TITLE: Majdine; 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: SubCategory_DNP: Alkaloids derived from tryptophan, Secologanin typtamine alkaloids, Indole alkaloids

CH$NAME: Majdine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₃H₂₈N₂O₆
CH$EXACT_MASS: 428.4894
CH$SMILES: COC(=O)C1=CO[C@@H](C)C2CN3CC[C@]4(C(O)=Nc5c4ccc(OC)c5OC)C3CC12
CH$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$LINK: CAS 20497-42-1
CH$LINK: INCHIKEY TTZWEOINXHJHCY-XHNSDYIJSA-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 POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0098600000-d441698f1ba71ad386ca
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  177.7 1.92 1
  177.8 3.26 3
  177.9 4.84 4
  178.0 6.11 6
  178.1 6.71 6
  178.2 6.59 6
  178.3 5.78 5
  178.4 4.3 4
  178.5 2.42 2
  217.6 2.04 2
  217.7 3.52 3
  217.8 5.77 5
  217.9 8.24 8
  218.0 10.1 10
  218.1 10.76 10
  218.2 10.16 10
  218.3 8.47 8
  218.4 5.92 5
  218.5 3.06 3
  219.3 1.54 1
  219.4 3.57 3
  219.5 6.4 6
  219.6 10.31 10
  219.7 16.82 16
  219.8 27.16 27
  219.9 39.85 39
  220.0 50.81 50
  220.1 56.46 56
  220.2 55.74 55
  220.3 48.84 48
  220.4 36.36 36
  220.5 20.87 20
  220.6 7.33 7
  220.7 0.41 0
  260.6 2.26 2
  260.7 3.7 3
  260.8 6.14 6
  260.9 9.42 9
  261.0 12.63 12
  261.1 14.66 14
  261.2 14.99 14
  261.3 13.61 13
  261.4 10.66 10
  261.5 6.64 6
  261.6 2.71 2
  272.7 2.31 2
  272.8 4.03 4
  272.9 6.17 6
  273.0 8.06 8
  273.1 9.03 9
  273.2 8.85 8
  273.3 7.65 7
  273.4 5.63 5
  273.5 3.17 3
  298.7 1.59 1
  298.8 2.85 2
  298.9 4.39 4
  299.0 5.78 5
  299.1 6.7 6
  299.2 6.98 6
  299.3 6.43 6
  299.4 4.91 4
  299.5 2.78 2
  396.3 1.74 1
  396.4 4.03 4
  396.5 7.19 7
  396.6 11.48 11
  396.7 19.08 19
  396.8 33.14 33
  396.9 53.98 53
  397.0 76.61 76
  397.1 93.61 93
  397.2 100.0 99
  397.3 94.11 94
  397.4 76.07 75
  397.5 49.14 49
  397.6 21.67 21
  397.7 3.08 3
  428.4 2.02 2
  428.5 3.95 3
  428.6 6.68 6
  428.7 11.4 11
  428.8 20.15 20
  428.9 33.54 33
  429.0 48.76 48
  429.1 61.01 60
  429.2 66.8 66
  429.3 64.77 64
  429.4 54.55 54
  429.5 37.46 37
  429.6 18.46 18
  429.7 4.25 4
//