ACCESSION: MSBNK-RIKEN_NPDepo-NGA03229
RECORD_TITLE: evodiamine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C19H17N3O
COMMENT: Bottle Name:Evodiamine
COMMENT: PRIME Parent Name:Evodiamine
COMMENT: PRIME in-house No.:V0296
COMMENT: SubCategory_DNP: Monoterpenoid indole alkaloids, Indoloquinolizidine alkaloids, Indole alkaloids

CH$NAME: evodiamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₉H₁₇N₃O
CH$EXACT_MASS: 303.3668
CH$SMILES: CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21
CH$IUPAC: InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1
CH$LINK: CAS 518-17-2
CH$LINK: CHEMSPIDER 133343 390624
CH$LINK: INCHIKEY TXDUTHBFYKGSAH-SFHVURJKSA-N
CH$LINK: COMPTOX DTXSID10966123
CH$LINK: PUBCHEM CID:442088

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$SPLASH: splash10-0udi-0409000000-9b2554b2790762b517b6
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  133.4 1.6 1
  133.5 3.15 3
  133.6 6.09 6
  133.7 11.16 11
  133.8 18.31 18
  133.9 25.98 25
  134.0 31.44 31
  134.1 32.74 32
  134.2 29.84 29
  134.3 23.78 23
  134.4 15.79 15
  134.5 7.67 7
  134.6 1.8 1
  170.5 1.35 1
  170.6 2.57 2
  170.7 4.46 4
  170.8 7.06 7
  170.9 9.91 9
  171.0 12.19 12
  171.1 13.33 13
  171.2 13.33 13
  171.3 12.19 12
  171.4 9.62 9
  171.5 5.86 5
  171.6 2.19 2
  303.3 0.59 0
  303.4 2.39 2
  303.5 6.05 6
  303.6 12.43 12
  303.7 23.12 23
  303.8 39.47 39
  303.9 60.07 60
  304.0 80.05 79
  304.1 94.16 94
  304.2 100.0 99
  304.3 96.45 96
  304.4 81.15 81
  304.5 54.37 54
  304.6 24.37 24
  304.7 3.12 3
//