ACCESSION: MSBNK-RIKEN_NPDepo-NGA03231
RECORD_TITLE: evodiamine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-001i-0902000000-4993feb38382e90f7995
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  133.2 0.29 0
  133.3 1.82 1
  133.4 7.06 7
  133.5 16.39 16
  133.6 28.95 28
  133.7 44.39 44
  133.8 62.84 62
  133.9 81.79 81
  134.0 95.67 95
  134.1 100.0 99
  134.2 94.14 94
  134.3 78.88 78
  134.4 55.36 55
  134.5 28.46 28
  134.6 7.05 7
  134.7 0.0 0
  143.4 1.12 1
  143.5 2.41 2
  143.6 4.27 4
  143.7 6.65 6
  143.8 9.48 9
  143.9 12.49 12
  144.0 14.95 14
  144.1 16.12 16
  144.2 15.82 15
  144.3 14.09 14
  144.4 10.8 10
  144.5 6.33 6
  144.6 2.16 2
  160.4 1.11 1
  160.5 3.7 3
  160.6 7.74 7
  160.7 12.59 12
  160.8 18.09 18
  160.9 23.94 23
  161.0 28.69 28
  161.1 30.6 30
  161.2 29.27 29
  161.3 25.36 25
  161.4 19.22 19
  161.5 11.42 11
  161.6 4.11 4
  170.4 1.18 1
  170.5 3.03 3
  170.6 6.35 6
  170.7 11.47 11
  170.8 18.01 17
  170.9 24.93 24
  171.0 30.9 30
  171.1 34.76 34
  171.2 35.7 35
  171.3 33.07 33
  171.4 26.37 26
  171.5 16.51 16
  171.6 6.68 6
  171.7 0.61 0
  303.3 0.68 0
  303.4 1.96 1
  303.5 4.07 4
  303.6 7.23 7
  303.7 12.19 12
  303.8 19.34 19
  303.9 27.59 27
  304.0 35.02 34
  304.1 40.47 40
  304.2 43.21 43
  304.3 41.23 41
  304.4 32.46 32
  304.5 18.7 18
  304.6 5.9 5
  304.7 0.03 0
//